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

User:   aes38@compute-12
Date:   Fri Oct  6 00:18:29 2023
Arch:   x86_64
Pid:    30347
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/sic/eighthext
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:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.3)
scipy:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.0)
libxc:  5.1.6
units:  Angstrom and eV
cores: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ethylene/complex/lcao/eighthext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {checkgraderror: False,
                constraints: [[], []],
                excited_state: True,
                functional: ks,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localizationseed: None,
                localizationtype: None,
                matrix_exp: pade-approx,
                name: etdm-lcao,
                need_init_orbs: False,
                need_localization: False,
                orthonormalization: gramschmidt,
                randomizeorbitals: False,
                representation: sparse,
                searchdir_algo: {'name': 'l-sr1p', 'memory': 20, 'method': 'LSR1'},
                subspace_convergence: 0.0005,
                update_precond_counter: 1000,
                update_ref_orbs_canonical: False,
                update_ref_orbs_counter: 20,
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: lcao}
  nbands: nao
  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: LCAO
  Diagonalizer: Serial LAPACK
  Atomic Correction: dense with blas
  Data-type: complex
 

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

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: Limited-memory SR1P 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: 139.19 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 28.25 MiB
    Density: 15.11 MiB
      Arrays: 15.00 MiB
      Localized functions: 0.10 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.16 MiB
      Arrays: 11.15 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 1.98 MiB
      C [qnM]: 0.10 MiB
      S, T [2 x qmm]: 0.20 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 1.69 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

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

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {checkgraderror: False,
                constraints: None,
                excited_state: True,
                functional: PZ-SIC,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localizationseed: None,
                localizationtype: PM_PZ,
                matrix_exp: pade-approx,
                name: etdm-lcao,
                need_init_orbs: False,
                need_localization: True,
                orthonormalization: gramschmidt,
                randomizeorbitals: False,
                representation: sparse,
                searchdir_algo: {'name': 'l-sr1p', 'memory': 20, 'method': 'LSR1'},
                subspace_convergence: 0.0005,
                update_precond_counter: 1000,
                update_ref_orbs_canonical: False,
                update_ref_orbs_counter: 20,
                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: Limited-memory SR1P 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: 189.30 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 28.25 MiB
    Density: 15.11 MiB
      Arrays: 15.00 MiB
      Localized functions: 0.10 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.16 MiB
      Arrays: 11.15 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 1.98 MiB
      C [qnM]: 0.10 MiB
      S, T [2 x qmm]: 0.20 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 1.69 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

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

... initialized

Initializing position-dependent things.

              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
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  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  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 00:19:02   -17.838664         -14.17c   +0.0000
iter:   2 00:19:15   -17.851256         -13.90c   +0.0000
iter:   3 00:19:28   -17.851491         -14.11c   +0.0000
iter:   4 00:19:42   -17.855908c        -14.13c   +0.0000
iter:   5 00:19:55   -17.851262c        -14.14c   +0.0000
iter:   6 00:20:09   -17.851274c        -13.90c   +0.0000
iter:   7 00:20:22   -17.852920c        -14.13c   +0.0000
iter:   8 00:20:35   -17.851243c        -14.08c   +0.0000
iter:   9 00:20:48   -17.851240c        -13.72c   +0.0000
iter:  10 00:21:02   -18.032283  +0.42  -1.62    +0.0000
iter:  11 00:21:15   -18.062215  -0.34  -2.10    +0.0000
iter:  12 00:21:29   -17.779392  +1.47  -1.47    +0.0000
iter:  13 00:21:42   -18.096325  -0.20  -1.63    +0.0000
iter:  14 00:21:55   -18.032585  +0.32  -1.89    +0.0000
iter:  15 00:22:09   -18.005137  +0.08  -1.49    +0.0000
iter:  16 00:22:22   -17.816211  +1.12  -1.45    -0.0000
iter:  17 00:22:35   -18.011334  +0.40  -1.48    +0.0000
iter:  18 00:22:48   -17.983919  +0.66  -1.49    +0.0000
iter:  19 00:23:02   -18.054187  -0.30  -1.78    +0.0000
iter:  20 00:23:15   -18.056709  -0.20  -2.32    +0.0000
iter:  21 00:23:28   -18.065588  -1.14  -2.57    +0.0000
iter:  22 00:23:42   -18.062855  -0.76  -2.81    +0.0000
iter:  23 00:23:55   -18.045805  -0.20  -1.90    +0.0000
iter:  24 00:24:08   -18.053103  -0.87  -2.23    +0.0000
iter:  25 00:24:22   -17.759838  +1.17  -1.45    +0.0000
iter:  26 00:24:35   -18.043392  -0.09  -1.47    +0.0000
iter:  27 00:24:49   -18.059515  -1.21  -1.96    +0.0000
iter:  28 00:25:02   -18.059456  -1.20  -3.52    +0.0000
iter:  29 00:25:15   -18.059290c -1.27  -3.60    +0.0000
iter:  30 00:25:29   -18.058977c -1.02  -2.81    +0.0000
iter:  31 00:25:42   -17.994291  +0.71  -2.00    +0.0000
iter:  32 00:25:55   -18.059720  -1.81  -1.93    +0.0000
iter:  33 00:26:09   -18.059615  -1.78  -4.19c   +0.0000
iter:  34 00:26:22   -18.058807c -1.52  -3.05    +0.0000
iter:  35 00:26:35   -18.059035c -1.84  -3.73    +0.0000
iter:  36 00:26:49   -18.057624c -1.09  -2.93    +0.0000
iter:  37 00:27:02   -18.059454c -2.40  -2.65    +0.0000
iter:  38 00:27:15   -18.057182c -0.79  -2.83    +0.0000
iter:  39 00:27:29   -18.057727c -0.73  -2.72    +0.0000
iter:  40 00:27:42   -18.059701c -1.54  -3.03    +0.0000
iter:  41 00:27:56   -18.058518c -1.35  -3.26    +0.0000
iter:  42 00:28:09   -18.058830c -1.18  -3.19    +0.0000
iter:  43 00:28:22   -18.038542  +0.16  -2.44    +0.0000
iter:  44 00:28:36   -18.059749  -1.81  -2.34    +0.0000
iter:  45 00:28:49   -18.058466  -1.02  -3.18    +0.0000
iter:  46 00:29:02   -18.086965  +0.47  -2.36    +0.0000
iter:  47 00:29:16   -18.058629  -1.03  -2.30    +0.0000
iter:  48 00:29:29   -18.059424  -2.84  -3.20    +0.0000
iter:  49 00:29:42   -18.059427c -2.89  -4.77c   +0.0000
iter:  50 00:29:56   -18.059288c -2.24  -3.36    +0.0000
iter:  51 00:30:09   -18.059601c -2.19  -3.05    +0.0000
iter:  52 00:30:23   -18.059511c -1.92  -3.69    +0.0000
iter:  53 00:30:36   -18.079314  +0.67  -1.79    +0.0000
iter:  54 00:30:49   -18.059532  -1.93  -1.79    +0.0000
iter:  55 00:31:03   -18.059579  -2.09  -3.23    +0.0000
iter:  56 00:31:16   -18.059848c -1.40  -3.33    +0.0000
iter:  57 00:31:29   -18.059463c -2.73  -3.25    +0.0000
iter:  58 00:31:43   -18.059472c -2.55  -3.47    +0.0000
iter:  59 00:31:56   -18.059496c -3.33  -3.84    +0.0000
iter:  60 00:32:09   -18.058801c -1.11  -2.99    +0.0000
iter:  61 00:32:23   -18.060346c -0.75  -2.64    +0.0000
iter:  62 00:32:36   -18.059499c -2.94  -2.91    +0.0000
iter:  63 00:32:50   -18.059513c -3.19  -4.13c   +0.0000
iter:  64 00:33:03   -18.059471c -2.91  -3.63    +0.0000
iter:  65 00:33:16   -18.059478c -3.14  -3.64    +0.0000
iter:  66 00:33:30   -18.059451c -2.76  -3.99    +0.0000
iter:  67 00:33:43   -18.059502c -3.02  -3.30    +0.0000
iter:  68 00:33:56   -18.059509c -3.23  -4.36c   +0.0000
iter:  69 00:34:10   -18.059493c -3.41  -3.80    +0.0000
iter:  70 00:34:23   -18.059497c -3.49  -4.41c   +0.0000
iter:  71 00:34:36   -18.059476c -2.45  -3.32    +0.0000
iter:  72 00:34:50   -18.059513c -3.46  -3.55    +0.0000
iter:  73 00:35:03   -18.059499c -3.68  -3.89    +0.0000
iter:  74 00:35:17   -18.059501c -4.39  -4.23c   +0.0000
iter:  75 00:35:30   -18.059492c -3.15  -3.62    +0.0000
iter:  76 00:35:43   -18.059505c -5.09  -3.81    +0.0000
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iter: 330 01:32:18   -18.059494c -2.68  -3.76    +0.0000
iter: 331 01:32:31   -18.059499c -4.09  -3.62    +0.0000
iter: 332 01:32:45   -18.059500c -4.21  -5.47c   +0.0000
iter: 333 01:32:58   -18.059505c -3.38  -3.77    +0.0000
iter: 334 01:33:11   -18.059506c -3.45  -5.00c   +0.0000
iter: 335 01:33:25   -18.059501c -3.86  -3.92    +0.0000
iter: 336 01:33:38   -18.059500c -3.82  -4.89c   +0.0000
iter: 337 01:33:51   -18.059524c -2.91  -3.41    +0.0000
iter: 338 01:34:05   -18.059498c -3.33  -3.55    +0.0000
iter: 339 01:34:18   -18.059502c -4.39  -3.77    +0.0000
iter: 340 01:34:31   -18.059419c -2.17  -3.08    +0.0000
iter: 341 01:34:45   -18.059505c -4.61  -3.16    +0.0000
iter: 342 01:34:59   -18.059491c -3.25  -3.69    +0.0000
iter: 343 01:35:12   -18.059495c -3.20  -3.85    +0.0000
iter: 344 01:35:26   -18.059501c -4.38  -4.11c   +0.0000
iter: 345 01:35:39   -18.059500c -4.07  -4.77c   +0.0000
iter: 346 01:35:52   -18.059474c -2.36  -3.48    +0.0000
iter: 347 01:36:06   -18.059501c -2.26  -4.13c   +0.0000
iter: 348 01:36:19   -18.059501c -3.78  -3.39    +0.0000
iter: 349 01:36:32   -18.059503c -3.99  -4.47c   +0.0000
iter: 350 01:36:46   -18.059498c -3.77  -4.01c   +0.0000
iter: 351 01:36:59   -18.059500c -3.74  -4.16c   +0.0000
iter: 352 01:37:12   -18.059489c -3.01  -3.49    +0.0000
iter: 353 01:37:26   -18.059503c -4.32  -3.78    +0.0000
iter: 354 01:37:39   -18.059502c -4.28  -4.98c   +0.0000
iter: 355 01:37:52   -18.059501c -3.95  -4.20c   +0.0000
iter: 356 01:38:06   -18.059501c -3.95  -6.40c   +0.0000
iter: 357 01:38:19   -18.059504c -3.39  -3.52    +0.0000
iter: 358 01:38:32   -18.059507c -3.52  -4.66c   +0.0000
iter: 359 01:38:46   -18.059502c -4.46  -3.67    +0.0000
iter: 360 01:38:59   -18.059502c -5.11  -4.67c   +0.0000
iter: 361 01:39:13   -18.059500c -4.31  -4.20c   +0.0000
iter: 362 01:39:26   -18.059501c -4.30  -4.42c   +0.0000
iter: 363 01:39:39   -18.059502c -5.03  -4.88c   +0.0000
iter: 364 01:39:53   -18.059417c -2.28  -3.33    +0.0000
iter: 365 01:40:07   -18.059541c -2.68  -3.03    +0.0000
iter: 366 01:40:20   -18.059500c -3.43  -3.42    +0.0000
iter: 367 01:40:33   -18.059502c -4.11  -3.93    +0.0000
iter: 368 01:40:47   -18.059503c -4.09  -4.97c   +0.0000
iter: 369 01:41:00   -18.059501c -4.31  -4.23c   +0.0000
iter: 370 01:41:13   -18.059501c -4.36  -5.00c   +0.0000
iter: 371 01:41:27   -18.059339c -2.10  -3.07    +0.0000
iter: 372 01:41:40   -18.059505c -4.44  -3.00    +0.0000
iter: 373 01:41:54   -18.059494c -3.10  -3.96    +0.0000
iter: 374 01:42:07   -18.059511c -2.80  -3.57    +0.0000
iter: 375 01:42:20   -18.059503c -4.34  -3.54    +0.0000
iter: 376 01:42:34   -18.059503c -4.31  -5.02c   +0.0000
iter: 377 01:42:47   -18.059502c -4.06  -3.95    +0.0000
iter: 378 01:43:00   -18.059501c -4.04  -4.96c   +0.0000
iter: 379 01:43:14   -18.059503c -4.22  -3.59    +0.0000
iter: 380 01:43:27   -18.059504c -5.25  -4.20c   +0.0000
iter: 381 01:43:40   -18.059504c -5.30  -5.05c   +0.0000
iter: 382 01:43:54   -18.059504c -5.11  -5.65c   +0.0000
iter: 383 01:44:07   -18.059684c -1.54  -3.17    +0.0000
iter: 384 01:44:20   -18.059498c -3.03  -3.25    +0.0000
iter: 385 01:44:34   -18.059504c -4.31  -3.89    +0.0000
iter: 386 01:44:47   -18.059504c -4.74  -4.68c   +0.0000
iter: 387 01:45:01   -18.059504c -4.72  -5.77c   +0.0000
iter: 388 01:45:14   -18.059504c -5.39  -5.01c   +0.0000
iter: 389 01:45:27   -18.059504c -5.61  -5.62c   +0.0000
iter: 390 01:45:41   -18.059504c -4.95  -4.69c   +0.0000
iter: 391 01:45:54   -18.059504c -5.05  -5.51c   +0.0000
iter: 392 01:46:07   -18.059504c -5.08  -4.73c   +0.0000
iter: 393 01:46:21   -18.059504c -5.27  -4.66c   +0.0000
iter: 394 01:46:34   -18.059504c -5.73  -5.29c   +0.0000
iter: 395 01:46:47   -18.059504c -5.28  -4.70c   +0.0000
iter: 396 01:47:01   -18.059504c -5.08  -5.80c   +0.0000
iter: 397 01:47:14   -18.059504c -6.71c -4.76c   +0.0000

Occupied states converged after 794 e/g evaluations

Converged after 397 iterations.

Dipole moment: (-0.000016, -0.000401, 0.001067) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000001)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.145293)
   1 C  ( 0.000000,  0.000000, -0.145247)
   2 H  ( 0.000000,  0.000000,  0.005857)
   3 H  ( 0.000000,  0.000000,  0.005856)
   4 H  ( 0.000000,  0.000000,  0.005857)
   5 H  ( 0.000000,  0.000000,  0.005858)

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

Kinetic:        +30.189096
Potential:      -28.758118
External:        +0.000000
XC:             -22.865524
Entropy (-ST):   +0.000000
Local:           +0.043028
SIC:             +3.332014
--------------------------
Free energy:    -18.059504
Extrapolated:   -18.059504

Spin contamination: 0.976408 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.43767    1.00000    -32.20856    1.00000
    1    -25.50128    1.00000    -25.81476    1.00000
    2    -22.71413    1.00000    -22.85880    1.00000
    3    -21.69766    1.00000    -21.84991    1.00000
    4    -19.29642    1.00000    -19.32315    1.00000
    5      0.18575    1.00000    -16.08209    1.00000
    6    -11.02917    0.00000     -6.32702    0.00000
    7     -4.89229    0.00000     -1.92013    0.00000
    8     -2.19315    0.00000     -1.21082    0.00000
    9     -1.67129    0.00000     -0.94598    0.00000
   10     -1.62465    0.00000     -0.26458    0.00000
   11     -0.56013    0.00000      0.37195    0.00000
   12     -0.30193    0.00000      0.56915    0.00000
   13     -0.19193    0.00000      0.74708    0.00000
   14      0.41766    0.00000      1.34549    0.00000
   15      0.77157    0.00000      1.52507    0.00000
   16      1.01038    0.00000      1.94538    0.00000
   17      1.10604    0.00000      1.96772    0.00000
   18      1.82305    0.00000      2.35829    0.00000
   19      1.82857    0.00000      2.37325    0.00000
   20      1.88014    0.00000      2.39591    0.00000
   21      2.65259    0.00000      2.94885    0.00000
   22      3.71536    0.00000      3.85014    0.00000
   23      4.70205    0.00000      5.19765    0.00000
   24      5.22052    0.00000      5.59929    0.00000
   25      5.53522    0.00000      5.75255    0.00000
   26      6.14577    0.00000      6.04740    0.00000
   27      6.22386    0.00000      6.91322    0.00000
   28      6.90633    0.00000      7.33038    0.00000
   29      8.25097    0.00000      8.24974    0.00000
   30      8.48446    0.00000      8.29892    0.00000
   31      8.80291    0.00000      8.91684    0.00000
   32      9.11312    0.00000      9.17025    0.00000
   33      9.37891    0.00000      9.51604    0.00000
   34      9.73724    0.00000      9.90587    0.00000
   35      9.99278    0.00000     10.02557    0.00000
   36     10.30423    0.00000     10.43059    0.00000
   37     10.34412    0.00000     10.53483    0.00000
   38     10.70160    0.00000     10.72928    0.00000
   39     11.03671    0.00000     10.80982    0.00000
   40     12.09821    0.00000     12.17464    0.00000
   41     12.25533    0.00000     12.32959    0.00000
   42     13.33758    0.00000     13.12926    0.00000
   43     14.03923    0.00000     13.33506    0.00000
   44     14.74502    0.00000     15.10848    0.00000
   45     15.29478    0.00000     15.43727    0.00000
   46     15.56406    0.00000     15.56759    0.00000
   47     17.37504    0.00000     17.41934    0.00000
   48     19.53220    0.00000     18.72754    0.00000
   49     21.61301    0.00000     21.51816    0.00000
   50     22.37742    0.00000     22.55708    0.00000
   51     24.83996    0.00000     24.95751    0.00000
   52     28.11379    0.00000     27.72014    0.00000
   53     28.73456    0.00000     27.92899    0.00000
   54     28.83307    0.00000     28.88704    0.00000
   55     29.62811    0.00000     29.08300    0.00000
   56     31.98565    0.00000     31.53731    0.00000
   57     32.57690    0.00000     32.44639    0.00000
   58     35.29374    0.00000     35.44905    0.00000
   59     37.05025    0.00000     36.63793    0.00000
   60     37.49611    0.00000     37.18414    0.00000
   61     38.31949    0.00000     37.38172    0.00000
   62     38.55795    0.00000     38.11603    0.00000
   63     39.04091    0.00000     38.38618    0.00000
   64     40.67300    0.00000     40.72495    0.00000
   65     43.86686    0.00000     43.64791    0.00000
   66     44.14681    0.00000     43.84935    0.00000
   67     44.85595    0.00000     44.86310    0.00000
   68     44.98227    0.00000     44.97875    0.00000
   69     45.42266    0.00000     44.99196    0.00000
   70     50.47146    0.00000     50.03350    0.00000
   71     51.30526    0.00000     50.57267    0.00000
   72     53.00386    0.00000     52.42636    0.00000
   73     56.89122    0.00000     56.80611    0.00000
   74     59.13485    0.00000     59.21322    0.00000
   75     60.02550    0.00000     60.01868    0.00000
   76     61.63826    0.00000     61.60469    0.00000
   77     62.23920    0.00000     62.19055    0.00000
   78     74.46603    0.00000     74.26537    0.00000
   79     76.29328    0.00000     76.15783    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
    4    -27.54964    1.00000    4    -28.23590    1.00000
    0    -23.26837    1.00000    0    -23.45515    1.00000
    5    -23.26824    1.00000    1    -23.45493    1.00000
    3    -23.26807    1.00000    3    -23.45477    1.00000
    2    -23.26786    1.00000    5    -23.45442    1.00000
    6    -11.02773    0.00000    2    -16.08209    1.00000
    7     -4.89006    0.00000    6     -6.32595    0.00000
    8     -2.19187    0.00000    7     -1.91928    0.00000
    9     -1.67021    0.00000    8     -1.20905    0.00000
   10     -1.62429    0.00000    9     -0.94499    0.00000
   11     -0.55971    0.00000   10     -0.26407    0.00000
   12     -0.30078    0.00000   11      0.37775    0.00000
   13     -0.19184    0.00000   12      0.56426    0.00000
    1      0.16075    1.00000   13      0.74819    0.00000
   14      0.41748    0.00000   14      1.34473    0.00000
   15      0.77142    0.00000   15      1.52507    0.00000
   16      1.01001    0.00000   16      1.94545    0.00000
   17      1.10563    0.00000   17      1.96746    0.00000
   19      1.82361    0.00000   18      2.35929    0.00000
   18      1.82859    0.00000   19      2.37343    0.00000
   20      1.88156    0.00000   20      2.39637    0.00000
   21      2.65272    0.00000   21      2.94937    0.00000
   22      3.71554    0.00000   22      3.85211    0.00000
   23      4.70430    0.00000   23      5.19795    0.00000
   24      5.22062    0.00000   24      5.59958    0.00000
   25      5.53527    0.00000   25      5.75296    0.00000
   26      6.14565    0.00000   26      6.04760    0.00000
   27      6.22435    0.00000   27      6.91290    0.00000
   28      6.90667    0.00000   28      7.33039    0.00000
   29      8.25086    0.00000   29      8.24969    0.00000
   30      8.48451    0.00000   30      8.29858    0.00000
   31      8.80293    0.00000   31      8.91901    0.00000
   32      9.11321    0.00000   32      9.17018    0.00000
   33      9.37947    0.00000   33      9.51604    0.00000
   34      9.73774    0.00000   34      9.90563    0.00000
   35      9.99732    0.00000   35     10.02551    0.00000
   36     10.29915    0.00000   36     10.43040    0.00000
   37     10.34384    0.00000   37     10.53461    0.00000
   38     10.70196    0.00000   38     10.72900    0.00000
   39     11.03674    0.00000   39     10.80950    0.00000
   40     12.09832    0.00000   40     12.17458    0.00000
   41     12.25336    0.00000   41     12.32863    0.00000
   42     13.33755    0.00000   42     13.12662    0.00000
   43     14.03758    0.00000   43     13.33479    0.00000
   44     14.74441    0.00000   44     15.10824    0.00000
   45     15.29434    0.00000   45     15.43714    0.00000
   46     15.56411    0.00000   46     15.56709    0.00000
   47     17.37477    0.00000   47     17.41940    0.00000
   48     19.53077    0.00000   48     18.72698    0.00000
   49     21.61291    0.00000   49     21.51804    0.00000
   50     22.37638    0.00000   50     22.55617    0.00000
   51     24.83972    0.00000   51     24.95731    0.00000
   52     28.11382    0.00000   52     27.71995    0.00000
   53     28.73478    0.00000   53     27.92906    0.00000
   54     28.83328    0.00000   54     28.88727    0.00000
   55     29.62826    0.00000   55     29.08316    0.00000
   56     31.98526    0.00000   56     31.53695    0.00000
   57     32.57708    0.00000   57     32.44650    0.00000
   58     35.29374    0.00000   58     35.44904    0.00000
   59     37.05053    0.00000   59     36.63808    0.00000
   60     37.49635    0.00000   60     37.18631    0.00000
   61     38.31946    0.00000   61     37.37967    0.00000
   62     38.55829    0.00000   62     38.11633    0.00000
   63     39.04074    0.00000   63     38.38596    0.00000
   64     40.67310    0.00000   64     40.72486    0.00000
   65     43.86671    0.00000   65     43.64780    0.00000
   66     44.14627    0.00000   66     43.84903    0.00000
   67     44.85588    0.00000   67     44.86291    0.00000
   68     44.98177    0.00000   68     44.97841    0.00000
   69     45.42235    0.00000   69     44.99165    0.00000
   70     50.47148    0.00000   70     50.03357    0.00000
   71     51.30463    0.00000   71     50.57218    0.00000
   72     53.00347    0.00000   72     52.42606    0.00000
   73     56.89058    0.00000   73     56.80561    0.00000
   74     59.13433    0.00000   74     59.21283    0.00000
   75     60.02509    0.00000   75     60.01830    0.00000
   76     61.63717    0.00000   76     61.60377    0.00000
   77     62.23848    0.00000   77     62.18993    0.00000
   78     74.46561    0.00000   78     74.26500    0.00000
   79     76.29305    0.00000   79     76.15762    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.800184  -9.942891  -0.142706    1.000  1.000
band:   1    1.562369  -2.205719  -0.643350    1.000  1.000
band:   2    9.800351  -9.943091  -0.142740    1.000  1.000
band:   3    9.800212  -9.942928  -0.142716    1.000  1.000
band:   4   10.638907 -10.875248  -0.236340    1.000  1.000
band:   5    9.800289  -9.943014  -0.142725    1.000  1.000
---------------------------------------------------------
Total       51.402313 -52.852890  -1.450577


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.772131  -9.922786  -0.150655    1.000  1.000
band:   1    9.772105  -9.922761  -0.150656    1.000  1.000
band:   2    6.397196  -7.437700  -1.040505    1.000  1.000
band:   3    9.772132  -9.922788  -0.150657    1.000  1.000
band:   4   10.572494 -10.810798  -0.238304    1.000  1.000
band:   5    9.772105  -9.922765  -0.150660    1.000  1.000
---------------------------------------------------------
Total       56.058162 -57.939599  -1.881436


Fermi level: inf

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

Timing:                                    incl.     excl.
-----------------------------------------------------------------
Basic WFS set positions:                   0.001     0.000   0.0% |
 Redistribute:                             0.000     0.000   0.0% |
Basis functions set positions:             0.029     0.029   0.0% |
LCAO WFS Initialize:                       0.887     0.038   0.0% |
 Hamiltonian:                              0.849     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:                             0.049     0.049   0.0% |
  Hartree integrate/restrict:              0.030     0.030   0.0% |
  Poisson:                                 0.195     0.007   0.0% |
   Communicate from 1D:                    0.034     0.034   0.0% |
   Communicate from 2D:                    0.034     0.034   0.0% |
   Communicate to 1D:                      0.031     0.031   0.0% |
   Communicate to 2D:                      0.034     0.034   0.0% |
   FFT 1D:                                 0.015     0.015   0.0% |
   FFT 2D:                                 0.041     0.041   0.0% |
  XC 3D grid:                              0.565     0.565   0.0% |
  vbar:                                    0.006     0.006   0.0% |
P tci:                                     0.001     0.001   0.0% |
Redistribute:                              0.481     0.481   0.0% |
SCF-cycle:                              5316.403     1.509   0.0% |
 Density:                                  0.285     0.000   0.0% |
  Atomic density matrices:                 0.249     0.249   0.0% |
  Mix:                                     0.035     0.035   0.0% |
  Multipole moments:                       0.000     0.000   0.0% |
  Normalize:                               0.001     0.001   0.0% |
  Pseudo density:                          0.001     0.001   0.0% |
   Calculate density matrix:               0.000     0.000   0.0% |
   Construct density:                      0.000     0.000   0.0% |
   Symmetrize density:                     0.000     0.000   0.0% |
 Direct Minimisation step:              5304.813     0.117   0.0% |
  Broadcast gradients:                     0.070     0.070   0.0% |
  Calculate gradients:                  4452.291     0.315   0.0% |
   Construct Gradient Matrix:           4194.262     2.647   0.0% |
    Construct Density, Charge, adn DM:     1.950     1.950   0.0% |
    Get Pseudo Potential:               2110.608     7.683   0.1% |
     ODD Hartree integrate:                7.680     7.680   0.1% |
     ODD Poisson:                        503.308   163.548   3.1% ||
      Communicate from 1D:                70.388    70.388   1.3% ||
      Communicate from 2D:                76.070    76.070   1.4% ||
      Communicate to 1D:                  76.433    76.433   1.4% ||
      Communicate to 2D:                  75.211    75.211   1.4% ||
      FFT 1D:                             17.719    17.719   0.3% |
      FFT 2D:                             23.938    23.938   0.4% |
     ODD XC 3D grid:                    1591.938  1591.938  29.9% |-----------|
    ODD Potential Matrices:                2.676     2.676   0.1% |
    PAW:                                 670.328     0.118   0.0% |
     Hartree-PAW:                          0.304     0.034   0.0% |
      ghat-PAW:                            0.271     0.271   0.0% |
     Wait for sum:                       669.867   669.867  12.6% |----|
     xc-PAW:                               0.038     0.038   0.0% |
    Potential matrix - PAW:             1406.052  1406.052  26.4% |----------|
   DenseAtomicCorrection:                  0.061     0.061   0.0% |
   Distribute overlap matrix:            256.893   256.893   4.8% |-|
   Potential matrix:                       0.102     0.102   0.0% |
   Residual:                               0.292     0.292   0.0% |
   Sum over cells:                         0.365     0.365   0.0% |
  Density:                               225.881     0.014   0.0% |
   Atomic density matrices:              198.499   198.499   3.7% ||
   Mix:                                   26.534    26.534   0.5% |
   Multipole moments:                      0.102     0.102   0.0% |
   Normalize:                              0.288     0.288   0.0% |
   Pseudo density:                         0.444     0.298   0.0% |
    Calculate density matrix:              0.099     0.099   0.0% |
    Construct density:                     0.026     0.026   0.0% |
    Symmetrize density:                    0.020     0.020   0.0% |
  Get Search Direction:                    0.543     0.543   0.0% |
  Hamiltonian:                           622.932     1.854   0.0% |
   Atomic:                                 0.217     0.213   0.0% |
    XC Correction:                         0.003     0.003   0.0% |
   Calculate atomic Hamiltonians:          0.323     0.323   0.0% |
   Communicate:                           38.593    38.593   0.7% |
   Hartree integrate/restrict:            25.423    25.423   0.5% |
   New Kinetic Energy:                     0.232     0.096   0.0% |
    Pseudo part:                           0.136     0.136   0.0% |
   Poisson:                              142.117     4.857   0.1% |
    Communicate from 1D:                  25.707    25.707   0.5% |
    Communicate from 2D:                  26.939    26.939   0.5% |
    Communicate to 1D:                    26.582    26.582   0.5% |
    Communicate to 2D:                    27.047    27.047   0.5% |
    FFT 1D:                               12.277    12.277   0.2% |
    FFT 2D:                               18.709    18.709   0.4% |
   XC 3D grid:                           411.134   411.134   7.7% |--|
   vbar:                                   3.038     3.038   0.1% |
  Preconditioning::                        0.098     0.098   0.0% |
  Unitary rotation:                        2.881     0.363   0.0% |
   Broadcast u_nn:                         0.186     0.186   0.0% |
   Calculate projections:                  0.039     0.039   0.0% |
   Pade Approximants:                      2.292     2.292   0.0% |
 Get canonical representation:             5.601     0.006   0.0% |
  Calculate projections:                   0.000     0.000   0.0% |
  Construct Density, Charge, adn DM:       0.003     0.003   0.0% |
  DenseAtomicCorrection:                   0.000     0.000   0.0% |
  Distribute overlap matrix:               0.325     0.325   0.0% |
  Get Pseudo Potential:                    2.646     0.010   0.0% |
   ODD Hartree integrate:                  0.010     0.010   0.0% |
   ODD Poisson:                            0.635     0.204   0.0% |
    Communicate from 1D:                   0.089     0.089   0.0% |
    Communicate from 2D:                   0.096     0.096   0.0% |
    Communicate to 1D:                     0.097     0.097   0.0% |
    Communicate to 2D:                     0.095     0.095   0.0% |
    FFT 1D:                                0.023     0.023   0.0% |
    FFT 2D:                                0.031     0.031   0.0% |
   ODD XC 3D grid:                         1.991     1.991   0.0% |
  ODD Potential Matrices:                  0.003     0.003   0.0% |
  PAW:                                     0.842     0.000   0.0% |
   Hartree-PAW:                            0.000     0.000   0.0% |
    ghat-PAW:                              0.000     0.000   0.0% |
   Wait for sum:                           0.841     0.841   0.0% |
   xc-PAW:                                 0.000     0.000   0.0% |
  Potential matrix:                        0.000     0.000   0.0% |
  Potential matrix - PAW:                  1.775     1.775   0.0% |
  Sum over cells:                          0.000     0.000   0.0% |
 Hamiltonian:                              0.785     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:                             0.051     0.051   0.0% |
  Hartree integrate/restrict:              0.031     0.031   0.0% |
  New Kinetic Energy:                      0.000     0.000   0.0% |
   Pseudo part:                            0.000     0.000   0.0% |
  Poisson:                                 0.180     0.008   0.0% |
   Communicate from 1D:                    0.032     0.032   0.0% |
   Communicate from 2D:                    0.033     0.033   0.0% |
   Communicate to 1D:                      0.034     0.034   0.0% |
   Communicate to 2D:                      0.035     0.035   0.0% |
   FFT 1D:                                 0.016     0.016   0.0% |
   FFT 2D:                                 0.024     0.024   0.0% |
  XC 3D grid:                              0.515     0.515   0.0% |
  vbar:                                    0.004     0.004   0.0% |
 Initial Localization:                     3.401     3.401   0.1% |
 Orthonormalize:                           0.009     0.000   0.0% |
  Orthonormalize:                          0.009     0.009   0.0% |
ST tci:                                    0.005     0.005   0.0% |
Set symmetry:                              0.000     0.000   0.0% |
TCI: Evaluate splines:                     0.425     0.425   0.0% |
mktci:                                     0.049     0.049   0.0% |
Other:                                    13.191    13.191   0.2% |
-----------------------------------------------------------------
Total:                                            5331.472 100.0%

Memory usage: 351.29 MiB
Date: Fri Oct  6 01:47:21 2023
