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

User:   aes38@compute-16
Date:   Fri Oct  6 21:57:50 2023
Arch:   x86_64
Pid:    48115
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/sic/ninthext
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/ninthext/triplet.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: 139.04 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: 189.16 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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 *            |                                                |  
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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
                         energy  eigst   dens
iter:   1 21:58:17   -18.206278         -15.50c   -2.0000
iter:   2 21:58:30   -18.213297         -15.38c   -2.0000
iter:   3 21:58:44   -18.213391         -15.26c   -2.0000
iter:   4 21:58:57   -18.213425c        -15.26c   -2.0000
iter:   5 21:59:11   -18.213443c        -14.99c   -2.0000
iter:   6 21:59:24   -17.277509  +1.85  -1.85    -2.0000
iter:   7 21:59:37   -17.815289  +1.72  -1.75    -2.0000
iter:   8 21:59:51   -18.373489  +0.85  -1.95    -2.0000
iter:   9 22:00:05   -17.477885  +2.13  -1.87    -2.0000
iter:  10 22:00:18   -17.596216  +1.81  -2.09    -2.0000
iter:  11 22:00:31   -18.165452  +0.90  -2.02    -2.0000
iter:  12 22:00:45   -18.424773  +0.57  -2.32    -2.0000
iter:  13 22:00:58   -18.416755  +0.60  -2.90    -2.0000
iter:  14 22:01:12   -18.323600  +1.04  -2.53    -2.0000
iter:  15 22:01:25   -18.447791  +0.41  -3.04    -2.0000
iter:  16 22:01:39   -18.427258  +0.51  -2.89    -2.0000
iter:  17 22:01:52   -17.493697  +1.60  -2.10    -2.0000
iter:  18 22:02:05   -17.023383  +2.13  -1.83    -2.0000
iter:  19 22:02:19   -18.061198  +1.55  -1.77    -2.0000
iter:  20 22:02:32   -16.443947  +2.08  -1.99    -2.0000
iter:  21 22:02:46   -15.309200  +2.43  -1.94    -2.0000
iter:  22 22:02:59   -14.898386  +2.51  -1.95    -2.0000
iter:  23 22:03:13   -14.877413  +2.39  -1.86    -2.0000
iter:  24 22:03:26   -15.575797  +2.29  -2.00    -2.0000
iter:  25 22:03:40   -14.536391  +2.52  -1.94    -2.0000
iter:  26 22:03:53   -14.138356  +2.61  -2.12    -2.0000
iter:  27 22:04:07   -15.779525  +2.34  -1.88    -2.0000
iter:  28 22:04:20   -16.650627  +2.21  -1.98    -2.0000
iter:  29 22:04:33   -18.116110  +1.41  -1.84    -2.0000
iter:  30 22:04:47   -18.425661  +0.99  -2.37    -2.0000
iter:  31 22:05:00   -17.479123  +2.01  -2.03    -2.0000
iter:  32 22:05:14   -18.297584  +1.31  -2.04    -2.0000
iter:  33 22:05:27   -18.483017  +0.98  -2.31    -2.0000
iter:  34 22:05:41   -18.504503  +0.81  -3.15    -2.0000
iter:  35 22:05:54   -18.516545  +0.85  -3.09    -2.0000
iter:  36 22:06:08   -18.516901  +0.77  -3.19    -2.0000
iter:  37 22:06:21   -18.520447c +0.79  -3.49    -2.0000
iter:  38 22:06:35   -18.484434  +0.79  -2.98    -2.0000
iter:  39 22:06:48   -17.477241  +1.75  -2.05    -2.0000
iter:  40 22:07:02   -17.100988  +1.98  -2.04    -2.0000
iter:  41 22:07:15   -16.523612  +2.17  -2.10    -2.0000
iter:  42 22:07:29   -16.690943  +2.24  -2.13    -2.0000
iter:  43 22:07:42   -16.241647  +2.41  -2.13    -2.0000
iter:  44 22:07:55   -15.873720  +2.42  -2.09    -2.0000
iter:  45 22:08:09   -17.262769  +2.08  -2.05    -2.0000
iter:  46 22:08:22   -16.787129  +2.11  -2.22    -2.0000
iter:  47 22:08:36   -16.086755  +2.35  -2.01    -2.0000
iter:  48 22:08:49   -18.076565  +1.70  -1.86    -2.0000
iter:  49 22:09:03   -18.401811  +1.62  -2.03    -2.0000
iter:  50 22:09:16   -18.519909  +1.12  -2.34    -2.0000
iter:  51 22:09:30   -18.601639  +1.05  -2.67    -2.0000
iter:  52 22:09:43   -18.552191  +1.13  -2.77    -2.0000
iter:  53 22:09:57   -18.516265  +1.25  -2.79    -2.0000
iter:  54 22:10:10   -18.528180  +1.13  -2.51    -2.0000
iter:  55 22:10:24   -17.737125  +1.98  -2.03    -2.0000
iter:  56 22:10:37   -18.313203  +1.52  -2.01    -2.0000
iter:  57 22:10:50   -18.446754  +0.90  -2.19    -2.0000
iter:  58 22:11:04   -17.422303  +1.67  -2.07    -2.0000
iter:  59 22:11:17   -17.153876  +2.01  -2.06    -2.0000
iter:  60 22:11:31   -16.635056  +2.16  -2.07    -2.0000
iter:  61 22:11:44   -16.725899  +2.25  -2.36    -2.0000
iter:  62 22:11:58   -15.980554  +2.42  -2.18    -2.0000
iter:  63 22:12:11   -15.227171  +2.60  -2.08    -2.0000
iter:  64 22:12:25   -16.736084  +2.29  -1.95    -2.0000
iter:  65 22:12:38   -15.879291  +2.53  -2.00    -2.0000
iter:  66 22:12:52   -16.146241  +2.44  -2.09    -2.0000
iter:  67 22:13:05   -17.813388  +1.83  -1.89    -2.0000
iter:  68 22:13:18   -17.906975  +1.99  -1.94    -2.0000
iter:  69 22:13:32   -18.194582  +1.51  -1.99    -2.0000
iter:  70 22:13:45   -18.577555  +1.01  -2.11    -2.0000
iter:  71 22:13:59   -18.261890  +1.57  -2.28    -2.0000
iter:  72 22:14:12   -18.608328  +0.97  -2.38    -2.0000
iter:  73 22:14:26   -18.595897  +0.99  -3.35    -2.0000
iter:  74 22:14:39   -17.768801  +1.97  -1.90    -2.0000
iter:  75 22:14:53   -18.480749  +1.21  -1.88    -2.0000
iter:  76 22:15:06   -18.470935  +0.96  -2.26    -2.0000
iter:  77 22:15:20   -17.403985  +1.92  -1.99    -2.0000
iter:  78 22:15:33   -17.284041  +2.00  -2.00    -2.0000
iter:  79 22:15:47   -16.410744  +2.23  -2.13    -2.0000
iter:  80 22:16:00   -16.306334  +2.29  -2.09    -2.0000
iter:  81 22:16:13   -16.032316  +2.39  -2.13    -2.0000
iter:  82 22:16:27   -16.280532  +2.27  -2.05    -2.0000
iter:  83 22:16:40   -16.997080  +2.10  -2.08    -2.0000
iter:  84 22:16:54   -16.424510  +2.12  -2.03    -2.0000
iter:  85 22:17:07   -15.722378  +2.32  -1.99    -2.0000
iter:  86 22:17:21   -17.585715  +1.77  -1.86    -2.0000
iter:  87 22:17:34   -18.620761  +1.22  -2.11    -2.0000
iter:  88 22:17:48   -18.538995  +1.54  -2.36    -2.0000
iter:  89 22:18:01   -18.675330  +1.17  -2.50    -2.0000
iter:  90 22:18:14   -18.659513  +1.16  -3.42    -2.0000
iter:  91 22:18:28   -18.652987  +1.28  -2.99    -2.0000
iter:  92 22:18:41   -18.616686  +1.22  -2.93    -2.0000
iter:  93 22:18:55   -17.938749  +1.57  -2.13    -2.0000
iter:  94 22:19:08   -18.121489  +1.80  -1.94    -2.0000
iter:  95 22:19:22   -18.483922  +1.16  -1.94    -2.0000
iter:  96 22:19:35   -17.490899  +1.80  -1.97    -2.0000
iter:  97 22:19:49   -17.130005  +2.16  -1.87    -2.0000
iter:  98 22:20:02   -16.550235  +2.32  -1.94    -2.0000
iter:  99 22:20:16   -16.193077  +2.47  -2.07    -2.0000
iter: 100 22:20:29   -15.882430  +2.51  -2.18    -2.0000
iter: 101 22:20:43   -16.310702  +2.34  -1.93    -2.0000
iter: 102 22:20:56   -16.176168  +2.32  -2.09    -2.0000
iter: 103 22:21:10   -17.105613  +2.15  -1.95    -2.0000
iter: 104 22:21:23   -17.096364  +2.23  -2.10    -2.0000
iter: 105 22:21:36   -17.654287  +1.84  -2.10    -2.0000
iter: 106 22:21:50   -17.480827  +2.22  -1.94    -2.0000
iter: 107 22:22:03   -17.767759  +1.92  -2.05    -2.0000
iter: 108 22:22:17   -18.399259  +1.57  -2.02    -2.0000
iter: 109 22:22:30   -18.664373  +1.62  -2.10    -2.0000
iter: 110 22:22:44   -18.691949  +1.32  -2.38    -2.0000
iter: 111 22:22:57   -18.837693  +1.29  -2.71    -2.0000
iter: 112 22:23:11   -17.845493  +1.83  -1.99    -2.0000
iter: 113 22:23:24   -18.580191  +1.38  -2.05    -2.0000
iter: 114 22:23:37   -17.941727  +1.58  -2.24    -2.0000
iter: 115 22:23:51   -18.223866  +1.57  -2.46    -2.0000
iter: 116 22:24:04   -18.069373  +1.71  -2.66    -2.0000
iter: 117 22:24:18   -16.921232  +2.12  -2.08    -2.0000
iter: 118 22:24:31   -16.440271  +2.33  -2.02    -2.0000
iter: 119 22:24:45   -17.134292  +2.14  -2.00    -2.0000
iter: 120 22:24:58   -16.631123  +2.20  -1.96    -2.0000
iter: 121 22:25:12   -16.675465  +2.31  -2.02    -2.0000
iter: 122 22:25:25   -16.655731  +2.25  -2.14    -2.0000
iter: 123 22:25:39   -16.398546  +2.32  -2.06    -2.0000
iter: 124 22:25:52   -17.778770  +1.88  -1.94    -2.0000
iter: 125 22:26:06   -18.586366  +1.59  -1.94    -2.0000
iter: 126 22:26:19   -18.668975  +1.70  -2.13    -2.0000
iter: 127 22:26:33   -18.053621  +1.82  -2.22    -2.0000
iter: 128 22:26:46   -18.893950  +1.43  -2.17    -2.0000
iter: 129 22:27:00   -18.903626  +1.50  -2.97    -2.0000
iter: 130 22:27:13   -18.926766  +1.45  -3.35    -2.0000
iter: 131 22:27:26   -18.703095  +1.46  -2.28    -2.0000
iter: 132 22:27:40   -17.993968  +2.09  -1.91    -2.0000
iter: 133 22:27:53   -18.665082  +1.62  -1.84    -2.0000
iter: 134 22:28:07   -17.555793  +2.26  -2.08    -2.0000
iter: 135 22:28:20   -16.822452  +2.41  -1.90    -2.0000
iter: 136 22:28:34   -16.574676  +2.39  -2.08    -2.0000
iter: 137 22:28:47   -16.332545  +2.40  -2.02    -2.0000
iter: 138 22:29:01   -16.554005  +2.31  -1.98    -2.0000
iter: 139 22:29:14   -16.317548  +2.30  -2.06    -2.0000
iter: 140 22:29:28   -16.313610  +2.42  -2.00    -2.0000
iter: 141 22:29:41   -17.050636  +2.26  -1.96    -2.0000
iter: 142 22:29:55   -16.505497  +2.30  -2.08    -2.0000
iter: 143 22:30:08   -17.357275  +2.32  -2.03    -2.0000
iter: 144 22:30:21   -17.685940  +2.05  -2.09    -2.0000
iter: 145 22:30:35   -18.846799  +1.70  -1.89    -2.0000
iter: 146 22:30:48   -19.135760  +1.78  -2.16    -2.0000
iter: 147 22:31:02   -18.285863  +2.14  -2.01    -2.0000
iter: 148 22:31:15   -19.451159  +1.57  -2.01    -2.0000
iter: 149 22:31:29   -19.025479  +1.64  -2.20    -2.0000
iter: 150 22:31:42   -18.698100  +1.99  -1.99    -2.0000
iter: 151 22:31:56   -18.879892  +1.77  -1.97    -2.0000
iter: 152 22:32:09   -18.180699  +1.79  -1.67    -2.0000
iter: 153 22:32:23   -17.644937  +2.10  -2.14    -2.0000
iter: 154 22:32:36   -17.377635  +2.13  -2.12    -2.0000
iter: 155 22:32:50   -16.101196  +2.37  -1.92    -2.0000
iter: 156 22:33:03   -15.188680  +2.61  -1.96    -2.0000
iter: 157 22:33:16   -15.437079  +2.53  -1.97    -2.0000
iter: 158 22:33:30   -16.357109  +2.34  -1.88    -2.0000
iter: 159 22:33:43   -17.056911  +2.24  -2.04    -2.0000
iter: 160 22:33:57   -17.066319  +2.25  -2.20    -2.0000
iter: 161 22:34:10   -16.332944  +2.43  -1.99    -2.0000
iter: 162 22:34:24   -17.378115  +2.21  -1.88    -2.0000
iter: 163 22:34:37   -18.229381  +2.15  -1.90    -2.0000
iter: 164 22:34:51   -17.147354  +2.50  -1.97    -2.0000
iter: 165 22:35:04   -18.171580  +2.14  -1.95    -2.0000
iter: 166 22:35:18   -18.819263  +1.98  -1.94    -2.0000
iter: 167 22:35:31   -17.955303  +2.36  -2.00    -2.0000
iter: 168 22:35:45   -19.128446  +1.92  -1.99    -2.0000
iter: 169 22:35:58   -18.360278  +2.04  -1.95    -2.0000
iter: 170 22:36:12   -19.389023  +1.74  -1.87    -2.0000
iter: 171 22:36:25   -19.528199  +1.72  -2.44    -2.0000
iter: 172 22:36:38   -18.480137  +2.17  -2.11    -2.0000
iter: 173 22:36:52   -18.104490  +2.25  -1.83    -2.0000
iter: 174 22:37:05   -17.754404  +2.40  -1.99    -2.0000
iter: 175 22:37:19   -16.906021  +2.53  -1.98    -2.0000
iter: 176 22:37:32   -16.958812  +2.49  -2.04    -2.0000
iter: 177 22:37:46   -17.743503  +2.34  -1.93    -2.0000
iter: 178 22:37:59   -17.063252  +2.43  -2.03    -2.0000
iter: 179 22:38:13   -17.178884  +2.45  -1.97    -2.0000
iter: 180 22:38:26   -17.445412  +2.38  -1.97    -2.0000
iter: 181 22:38:40   -17.355161  +2.44  -2.07    -2.0000
iter: 182 22:38:53   -17.975046  +2.28  -1.88    -2.0000
iter: 183 22:39:06   -19.048155  +2.08  -2.02    -2.0000
iter: 184 22:39:20   -18.924342  +2.24  -2.05    -2.0000
iter: 185 22:39:33   -19.062914  +2.04  -1.93    -2.0000
iter: 186 22:39:47   -20.040134  +1.78  -1.95    -2.0000
iter: 187 22:40:00   -19.151993  +2.26  -2.02    -2.0000
iter: 188 22:40:14   -20.252748  +1.71  -1.96    -2.0000
iter: 189 22:40:27   -19.325687  +2.25  -1.93    -2.0000
iter: 190 22:40:41   -20.038276  +1.83  -1.99    -2.0000
iter: 191 22:40:54   -19.092506  +2.27  -2.06    -2.0000
iter: 192 22:41:08   -18.504616  +2.41  -2.12    -2.0000
iter: 193 22:41:21   -17.178428  +2.57  -1.88    -2.0000
iter: 194 22:41:35   -15.855610  +2.77  -1.87    -2.0000
iter: 195 22:41:48   -16.117593  +2.76  -1.96    -2.0000
iter: 196 22:42:02   -16.198209  +2.78  -1.94    -2.0000
iter: 197 22:42:15   -15.384561  +2.88  -1.89    -2.0000
iter: 198 22:42:28   -15.136377  +2.90  -1.86    -2.0000
iter: 199 22:42:42   -16.565569  +2.75  -1.82    -2.0000
iter: 200 22:42:55   -18.476943  +2.53  -1.76    -2.0000
iter: 201 22:43:09   -19.412108  +2.21  -1.95    -2.0000
iter: 202 22:43:22   -20.214840  +1.87  -1.97    -2.0000
iter: 203 22:43:36   -20.241469  +1.92  -2.01    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 204 22:43:55   -19.782228  +1.92  -1.59    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 205 22:44:14   -18.269400  +2.05  -1.74    -2.0000
iter: 206 22:44:27   -18.499493  +1.67  -1.52    -2.0000
iter: 207 22:44:41   -18.687761  +1.58  -1.89    -2.0000
iter: 208 22:44:54   -18.794115  +1.45  -1.64    -2.0000
iter: 209 22:45:08   -18.843043  +1.50  -1.66    -2.0000
iter: 210 22:45:21   -18.895596  +1.67  -1.73    -2.0000
iter: 211 22:45:35   -18.874734  +1.84  -1.69    -2.0000
iter: 212 22:45:48   -18.810710  +2.03  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 213 22:46:07   -19.198539  +1.76  -1.89    -2.0000
iter: 214 22:46:21   -19.500129  +1.72  -1.82    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 215 22:46:40   -19.506547  +1.87  -1.77    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 216 22:46:59   -19.747432  +1.66  -1.91    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 217 22:47:18   -20.492757  +1.48  -1.71    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 218 22:47:37   -19.736771  +1.78  -1.73    -2.0000
iter: 219 22:47:51   -19.803182  +1.84  -1.69    -2.0000
iter: 220 22:48:04   -19.686542  +1.71  -1.74    -2.0000
iter: 221 22:48:18   -19.549888  +1.55  -1.68    -2.0000
iter: 222 22:48:31   -19.243429  +1.83  -1.61    -2.0000
iter: 223 22:48:45   -19.625297  +1.81  -1.68    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 224 22:49:04   -19.578773  +1.42  -1.74    -2.0000
iter: 225 22:49:17   -19.534835  +1.29  -1.71    -2.0000
iter: 226 22:49:31   -19.533263  +1.18  -1.77    -2.0000
iter: 227 22:49:44   -19.478436  +1.00  -1.76    -2.0000
iter: 228 22:49:58   -19.504299  +0.88  -1.81    -2.0000
iter: 229 22:50:11   -19.518864  +0.98  -1.80    -2.0000
iter: 230 22:50:25   -19.519615  +0.99  -1.97    -2.0000
iter: 231 22:50:38   -19.496591  +0.97  -2.38    -2.0000
iter: 232 22:50:52   -19.599156  +1.07  -1.77    -2.0000
iter: 233 22:51:05   -19.734729  +1.10  -1.83    -2.0000
iter: 234 22:51:19   -19.772792  +1.15  -1.83    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 235 22:51:38   -20.115443  +1.34  -1.77    -2.0000
iter: 236 22:51:51   -20.316188  +1.22  -1.71    -2.0000
iter: 237 22:52:05   -20.095844  +1.04  -1.56    -2.0000
iter: 238 22:52:18   -19.752369  +1.02  -1.70    -2.0000
iter: 239 22:52:32   -19.439975  +1.04  -1.73    -2.0000
iter: 240 22:52:45   -19.214735  +1.04  -1.76    -2.0000
iter: 241 22:52:59   -18.973201  +0.98  -1.80    -2.0000
iter: 242 22:53:12   -19.049452  +1.05  -1.86    -2.0000
iter: 243 22:53:25   -18.775459  +0.83  -1.72    -2.0000
iter: 244 22:53:39   -18.696691  +0.65  -1.78    -2.0000
iter: 245 22:53:52   -18.657796  +0.83  -1.89    -2.0000
iter: 246 22:54:06   -18.657849  +0.84  -3.81    -2.0000
iter: 247 22:54:19   -18.655553c +0.87  -2.58    -2.0000
iter: 248 22:54:33   -18.656860c +0.83  -3.07    -2.0000
iter: 249 22:54:46   -18.539601  +0.72  -1.83    -2.0000
iter: 250 22:55:00   -18.631940  +1.17  -1.76    -2.0000
iter: 251 22:55:13   -18.541264  +0.83  -1.72    -2.0000
iter: 252 22:55:27   -18.700718  +0.92  -1.81    -2.0000
iter: 253 22:55:40   -18.526438  +1.47  -1.65    -2.0000
iter: 254 22:55:54   -18.863854  +1.28  -1.70    -2.0000
iter: 255 22:56:07   -19.182098  +1.02  -1.71    -2.0000
iter: 256 22:56:21   -19.245819  +1.59  -1.68    -2.0000
iter: 257 22:56:34   -19.142099  +1.42  -1.87    -2.0000
iter: 258 22:56:48   -19.051296  +1.24  -1.83    -2.0000
iter: 259 22:57:01   -19.027722  +1.17  -2.42    -2.0000
iter: 260 22:57:15   -19.034095  +0.87  -1.84    -2.0000
iter: 261 22:57:28   -18.897381  +0.54  -1.79    -2.0000
iter: 262 22:57:42   -19.027494  +0.70  -1.70    -2.0000
iter: 263 22:57:55   -19.137957  +1.09  -1.70    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 264 22:58:14   -19.191457  +1.15  -1.91    -2.0000
iter: 265 22:58:28   -19.351451  +0.80  -1.83    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 266 22:58:47   -19.099460  +1.04  -1.94    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 267 22:59:06   -19.567690  +1.02  -1.84    -2.0000
iter: 268 22:59:19   -19.420251  +0.67  -1.77    -2.0000
iter: 269 22:59:33   -19.343996  +0.57  -1.75    -2.0000
iter: 270 22:59:46   -19.389961  +0.66  -1.71    -2.0000
iter: 271 23:00:00   -19.251974  +0.46  -1.76    -2.0000
iter: 272 23:00:13   -19.266090  +0.43  -2.38    -2.0000
iter: 273 23:00:27   -19.183735  +0.16  -1.78    -2.0000
iter: 274 23:00:40   -19.106827  +0.13  -1.79    -2.0000
iter: 275 23:00:54   -19.150112  +0.40  -1.82    -2.0000
iter: 276 23:01:07   -19.183129  +0.33  -1.78    -2.0000
iter: 277 23:01:21   -19.329899  +0.29  -1.68    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 278 23:01:40   -19.603510  +1.13  -1.78    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 279 23:01:59   -19.507937  +1.26  -1.78    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 280 23:02:18   -20.011019  +1.26  -1.70    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 281 23:02:37   -21.721388  +1.46  -1.66    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 282 23:02:56   -19.514699  +0.88  -1.74    -2.0000
iter: 283 23:03:10   -19.311235  +0.78  -1.71    -2.0000
iter: 284 23:03:23   -19.183864  +0.85  -1.79    -2.0000
iter: 285 23:03:36   -19.213799  +0.97  -1.79    -2.0000
iter: 286 23:03:50   -19.153171  +1.24  -1.75    -2.0000
iter: 287 23:04:03   -19.150903  +1.26  -2.60    -2.0000
iter: 288 23:04:17   -19.158963  +1.26  -2.21    -2.0000
iter: 289 23:04:30   -19.200508  +1.36  -1.75    -2.0000
iter: 290 23:04:44   -19.157266  +1.35  -1.78    -2.0000
iter: 291 23:04:57   -19.201953  +1.38  -1.78    -2.0000
iter: 292 23:05:11   -19.241497  +1.40  -1.80    -2.0000
iter: 293 23:05:24   -19.260103  +1.30  -1.80    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 294 23:05:43   -18.940764  +1.12  -1.74    -2.0000
iter: 295 23:05:57   -19.059985  +0.90  -1.74    -2.0000
iter: 296 23:06:10   -19.307449  +0.87  -1.67    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 297 23:06:29   -19.291694  +0.75  -1.79    -2.0000
iter: 298 23:06:43   -19.572037  +0.65  -1.81    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 299 23:07:02   -19.498595  +0.70  -1.74    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 300 23:07:21   -19.565410  +0.61  -1.91    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 301 23:07:40   -19.829723  +0.84  -1.75    -2.0000
iter: 302 23:07:54   -20.192367  +0.81  -1.75    -2.0000
iter: 303 23:08:07   -20.044696  +0.75  -1.76    -2.0000
iter: 304 23:08:21   -20.233789  +0.60  -1.67    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 305 23:08:40   -19.439368  +0.55  -1.91    -2.0000
iter: 306 23:08:53   -19.471608  +0.44  -1.74    -2.0000
iter: 307 23:09:07   -19.366083  +0.70  -1.74    -2.0000
iter: 308 23:09:20   -19.462657  +1.12  -1.71    -2.0000
iter: 309 23:09:34   -19.377701  +1.06  -1.82    -2.0000
iter: 310 23:09:47   -19.357505  +1.01  -1.83    -2.0000
iter: 311 23:10:01   -19.349228  +1.08  -1.71    -2.0000
iter: 312 23:10:14   -19.260388  +1.39  -1.64    -2.0000
iter: 313 23:10:28   -19.212238  +1.43  -1.80    -2.0000
iter: 314 23:10:41   -19.318598  +1.24  -1.69    -2.0000
iter: 315 23:10:54   -19.205633  +1.22  -1.84    -2.0000
iter: 316 23:11:08   -19.118747  +1.23  -1.86    -2.0000
iter: 317 23:11:21   -19.050286  +1.22  -1.85    -2.0000
iter: 318 23:11:35   -19.027836  +1.23  -1.79    -2.0000
iter: 319 23:11:48   -19.031177  +1.21  -2.45    -2.0000
iter: 320 23:12:02   -19.025762c +1.24  -2.22    -2.0000
iter: 321 23:12:15   -19.053814  +1.19  -2.06    -2.0000
iter: 322 23:12:29   -19.036231  +1.19  -2.11    -2.0000
iter: 323 23:12:42   -19.081978  +1.08  -1.83    -2.0000
iter: 324 23:12:56   -19.154813  +0.83  -1.77    -2.0000
iter: 325 23:13:09   -19.235275  +0.49  -1.69    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 326 23:13:28   -19.690082  +1.18  -1.98    -2.0000
iter: 327 23:13:42   -19.607477  +1.02  -1.78    -2.0000
iter: 328 23:13:55   -19.550208  +0.82  -1.79    -2.0000
iter: 329 23:14:09   -19.222656  +0.73  -1.79    -2.0000
iter: 330 23:14:22   -19.147850  +0.71  -1.79    -2.0000
iter: 331 23:14:36   -18.991104  +0.58  -1.76    -2.0000
iter: 332 23:14:49   -18.911359  +0.65  -1.73    -2.0000
iter: 333 23:15:03   -18.832398  +0.90  -1.73    -2.0000
iter: 334 23:15:16   -18.754639  +1.16  -1.76    -2.0000
iter: 335 23:15:30   -18.677731  +1.36  -1.80    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 336 23:15:49   -19.117982  +1.14  -2.02    -2.0000
iter: 337 23:16:02   -19.238520  +1.18  -1.88    -2.0000
iter: 338 23:16:16   -19.073759  +0.87  -1.64    -2.0000
iter: 339 23:16:29   -19.021832  +0.79  -1.68    -2.0000
iter: 340 23:16:43   -18.874535  +0.67  -1.69    -2.0000
iter: 341 23:16:56   -18.806184  +0.52  -1.87    -2.0000
iter: 342 23:17:09   -18.763060  +0.57  -1.75    -2.0000
iter: 343 23:17:23   -18.740496  +0.38  -1.76    -2.0000
iter: 344 23:17:36   -18.708667  +0.55  -2.01    -2.0000
iter: 345 23:17:50   -18.674397  +0.11  -1.79    -2.0000
iter: 346 23:18:03   -18.736998  +0.61  -1.76    -2.0000
iter: 347 23:18:17   -18.667302  +0.65  -1.78    -2.0000
iter: 348 23:18:30   -18.590244  +0.93  -1.76    -2.0000
iter: 349 23:18:44   -18.672935  +1.13  -1.71    -2.0000
iter: 350 23:18:57   -18.581032  +1.06  -1.79    -2.0000
iter: 351 23:19:11   -18.532339  +0.98  -1.78    -2.0000
iter: 352 23:19:24   -18.557535  +0.68  -1.82    -2.0000
iter: 353 23:19:37   -18.611875  +0.58  -1.76    -2.0000
iter: 354 23:19:51   -18.677967  +0.86  -1.77    -2.0000
iter: 355 23:20:04   -18.664858  +1.09  -1.81    -2.0000
iter: 356 23:20:18   -18.774562  +1.30  -1.80    -2.0000
iter: 357 23:20:31   -18.848325  +0.67  -1.64    -2.0000
iter: 358 23:20:45   -18.849211  +0.73  -1.62    -2.0000
iter: 359 23:20:58   -18.799905  +0.43  -1.93    -2.0000
iter: 360 23:21:12   -18.684541  +0.95  -1.73    -2.0000
iter: 361 23:21:25   -18.695012  +1.25  -1.73    -2.0000
iter: 362 23:21:39   -18.806416  +0.82  -1.73    -2.0000
iter: 363 23:21:52   -18.804323  +0.08  -1.73    -2.0000
iter: 364 23:22:06   -18.815375  +0.12  -1.75    -2.0000
iter: 365 23:22:19   -18.898046  +0.84  -1.78    -2.0000
iter: 366 23:22:32   -18.850345  +1.08  -1.76    -2.0000
iter: 367 23:22:46   -18.704015  +1.52  -1.68    -2.0000
iter: 368 23:22:59   -18.891931  +1.46  -1.88    -2.0000
iter: 369 23:23:13   -19.050803  +1.42  -1.93    -2.0000
iter: 370 23:23:26   -19.110688  +1.13  -1.84    -2.0000
iter: 371 23:23:40   -19.145193  +0.63  -1.77    -2.0000
iter: 372 23:23:53   -19.205363  +0.48  -1.73    -2.0000
iter: 373 23:24:07   -19.195914  +0.08  -1.95    -2.0000
iter: 374 23:24:20   -19.273116  +0.65  -1.94    -2.0000
iter: 375 23:24:34   -19.421558  +0.94  -1.97    -2.0000
iter: 376 23:24:47   -19.219834  -0.14  -1.89    -2.0000
iter: 377 23:25:01   -19.192837  -0.03  -2.08    -2.0000
iter: 378 23:25:14   -19.205586  -0.39  -2.32    -2.0000
iter: 379 23:25:28   -19.220633  -0.06  -1.85    -2.0000
iter: 380 23:25:41   -19.206110  -0.18  -1.64    -2.0000
iter: 381 23:25:55   -19.209862  -0.83  -1.94    -2.0000
iter: 382 23:26:08   -19.230878  +0.71  -1.63    -2.0000
iter: 383 23:26:21   -19.209573  -1.38  -1.61    -2.0000
iter: 384 23:26:35   -19.207046  -0.35  -2.12    -2.0000
iter: 385 23:26:48   -19.208206c -1.60  -2.20    -2.0000
iter: 386 23:27:02   -19.207461c -0.51  -2.28    -2.0000
iter: 387 23:27:15   -19.199958  -0.55  -2.27    -2.0000
iter: 388 23:27:29   -19.212379  -1.22  -2.13    -2.0000
iter: 389 23:27:42   -19.177462  +0.88  -1.62    -2.0000
iter: 390 23:27:56   -19.212202  -1.07  -1.62    -2.0000
iter: 391 23:28:09   -19.212622  -1.34  -2.34    -2.0000
iter: 392 23:28:23   -19.212753c -1.44  -3.47    -2.0000
iter: 393 23:28:36   -19.375164  +0.67  -1.96    -2.0000
iter: 394 23:28:50   -19.213025  -1.70  -1.99    -2.0000
iter: 395 23:29:03   -19.222884  -0.46  -2.37    -2.0000
iter: 396 23:29:16   -19.278380  +0.29  -1.82    -2.0000
iter: 397 23:29:30   -19.213075  -2.09  -1.77    -2.0000
iter: 398 23:29:43   -19.213660  -2.00  -2.86    -2.0000
iter: 399 23:29:57   -19.212861c -1.73  -2.76    -2.0000
iter: 400 23:30:10   -19.212843c -1.66  -3.93    -2.0000
iter: 401 23:30:24   -19.212880c -1.83  -3.31    -2.0000
iter: 402 23:30:37   -19.212915c -2.80  -2.81    -2.0000
iter: 403 23:30:51   -19.212986c -2.04  -2.96    -2.0000
iter: 404 23:31:04   -19.211301c -0.69  -2.49    -2.0000
iter: 405 23:31:18   -19.212983c -3.31  -2.37    -2.0000
iter: 406 23:31:31   -19.212960c -2.45  -3.01    -2.0000
iter: 407 23:31:45   -19.212998c -3.84  -3.15    -2.0000
iter: 408 23:31:58   -19.212993c -3.05  -3.65    -2.0000
iter: 409 23:32:11   -19.213011c -3.58  -2.93    -2.0000
iter: 410 23:32:25   -19.209179c -0.32  -1.78    -2.0000
iter: 411 23:32:38   -19.213009c -2.54  -1.79    -2.0000
iter: 412 23:32:52   -19.238909  -0.04  -2.24    -2.0000
iter: 413 23:33:05   -19.213059  -2.64  -2.26    -2.0000
iter: 414 23:33:19   -19.213038  -2.75  -3.60    -2.0000
iter: 415 23:33:32   -19.268181  +0.28  -1.70    -2.0000
iter: 416 23:33:46   -19.213018  -3.57  -1.70    -2.0000
iter: 417 23:33:59   -19.213017  -4.14  -3.54    -2.0000
iter: 418 23:34:13   -19.213017c -4.13  -4.92c   -2.0000
iter: 419 23:34:26   -19.213018c -4.30  -3.89    -2.0000
iter: 420 23:34:40   -19.213015c -4.14  -4.15c   -2.0000
iter: 421 23:34:53   -19.213016c -3.75  -3.89    -2.0000
iter: 422 23:35:07   -19.213016c -4.23  -4.12c   -2.0000
iter: 423 23:35:20   -19.213016c -4.58  -4.39c   -2.0000
iter: 424 23:35:33   -19.213016c -4.51  -4.49c   -2.0000
iter: 425 23:35:47   -19.213013c -3.23  -3.65    -2.0000
iter: 426 23:36:00   -19.213016c -5.11  -3.50    -2.0000
iter: 427 23:36:14   -19.213016c -4.89  -4.92c   -2.0000
iter: 428 23:36:27   -19.213009c -2.69  -3.14    -2.0000
iter: 429 23:36:41   -19.213018c -4.10  -3.27    -2.0000
iter: 430 23:36:54   -19.213019c -5.02  -3.84    -2.0000
iter: 431 23:37:08   -19.213122c -2.44  -3.40    -2.0000
iter: 432 23:37:21   -19.213020c -4.68  -3.41    -2.0000
iter: 433 23:37:35   -19.213019c -5.05  -4.54c   -2.0000
iter: 434 23:37:48   -19.213019c -4.80  -4.31c   -2.0000
iter: 435 23:38:01   -19.213008c -2.69  -3.26    -2.0000
iter: 436 23:38:15   -19.213019c -5.01  -3.35    -2.0000
iter: 437 23:38:28   -19.213019c -4.84  -4.36c   -2.0000
iter: 438 23:38:42   -19.213019c -3.29  -3.54    -2.0000
iter: 439 23:38:55   -19.213019c -3.26  -5.03c   -2.0000
iter: 440 23:39:09   -19.213019c -4.82  -3.46    -2.0000
iter: 441 23:39:22   -19.213019c -5.56  -4.60c   -2.0000
iter: 442 23:39:36   -19.213020c -4.65  -4.34c   -2.0000
iter: 443 23:39:49   -19.213020c -4.89  -4.43c   -2.0000
iter: 444 23:40:03   -19.213020c -4.64  -4.08c   -2.0000
iter: 445 23:40:16   -19.213021c -4.66  -3.67    -2.0000
iter: 446 23:40:30   -19.213020c -4.16  -4.29c   -2.0000
iter: 447 23:40:43   -19.213023c -3.67  -3.26    -2.0000
iter: 448 23:40:56   -19.213022c -4.51  -3.36    -2.0000
iter: 449 23:41:10   -19.213021c -4.72  -3.68    -2.0000
iter: 450 23:41:23   -19.213021c -4.42  -4.06c   -2.0000
iter: 451 23:41:37   -19.213021c -4.86  -4.65c   -2.0000
iter: 452 23:41:50   -19.213028c -3.61  -4.11c   -2.0000
iter: 453 23:42:04   -19.213021c -6.31c -4.05c   -2.0000

Occupied states converged after 906 e/g evaluations

Converged after 453 iterations.

Dipole moment: (0.000020, 0.000055, 0.000099) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -1.999999)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.187226)
   1 C  ( 0.000000,  0.000000, -0.187221)
   2 H  ( 0.000000,  0.000000,  0.002936)
   3 H  ( 0.000000,  0.000000,  0.002943)
   4 H  ( 0.000000,  0.000000,  0.002937)
   5 H  ( 0.000000,  0.000000,  0.002942)

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

Kinetic:        +30.368924
Potential:      -28.389220
External:        +0.000000
XC:             -23.832255
Entropy (-ST):   +0.000000
Local:           +0.045963
SIC:             +2.593568
--------------------------
Free energy:    -19.213021
Extrapolated:   -19.213021

Spin contamination: 0.020342 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -30.09289    1.00000    -29.93880    1.00000
    1    -24.27213    1.00000    -24.73744    1.00000
    2    -21.46430    1.00000    -21.79968    1.00000
    3    -20.51832    1.00000    -20.10639    1.00000
    4    -18.10608    1.00000    -18.25893    1.00000
    5     -9.57597    0.00000    -16.59962    1.00000
    6     -3.52179    0.00000     -0.17358    1.00000
    7     -1.08244    0.00000     -5.22483    0.00000
    8     -0.52296    0.00000     -1.79178    0.00000
    9     -0.32356    0.00000     -1.17452    0.00000
   10      0.87472    0.00000     -1.06015    0.00000
   11      1.00399    0.00000     -0.51683    0.00000
   12      1.09908    0.00000      0.16583    0.00000
   13      1.89602    0.00000      0.37533    0.00000
   14      1.95179    0.00000      0.81355    0.00000
   15      2.24748    0.00000      1.30513    0.00000
   16      2.31832    0.00000      1.46916    0.00000
   17      2.46068    0.00000      1.63413    0.00000
   18      2.93212    0.00000      2.50847    0.00000
   19      3.08282    0.00000      2.52160    0.00000
   20      3.10600    0.00000      2.55694    0.00000
   21      3.62534    0.00000      3.38621    0.00000
   22      4.71523    0.00000      3.46042    0.00000
   23      6.08221    0.00000      5.32923    0.00000
   24      6.30337    0.00000      5.82499    0.00000
   25      6.49945    0.00000      6.21739    0.00000
   26      7.21611    0.00000      6.63711    0.00000
   27      7.50956    0.00000      6.76691    0.00000
   28      8.04906    0.00000      7.52886    0.00000
   29      9.41242    0.00000      8.43021    0.00000
   30      9.81910    0.00000      8.64629    0.00000
   31      9.90272    0.00000      9.69005    0.00000
   32     10.12987    0.00000      9.84209    0.00000
   33     10.46737    0.00000      9.94205    0.00000
   34     10.97065    0.00000     10.12688    0.00000
   35     10.98234    0.00000     10.50196    0.00000
   36     11.17087    0.00000     10.88301    0.00000
   37     11.28686    0.00000     11.08288    0.00000
   38     11.79103    0.00000     11.14419    0.00000
   39     11.97062    0.00000     11.43774    0.00000
   40     12.80484    0.00000     12.59328    0.00000
   41     13.41550    0.00000     12.81841    0.00000
   42     14.23504    0.00000     13.95415    0.00000
   43     15.25385    0.00000     14.08035    0.00000
   44     15.91256    0.00000     15.60587    0.00000
   45     16.34356    0.00000     16.05677    0.00000
   46     16.56317    0.00000     16.09729    0.00000
   47     18.53300    0.00000     18.21198    0.00000
   48     20.74519    0.00000     19.63426    0.00000
   49     22.74202    0.00000     22.35269    0.00000
   50     23.61326    0.00000     23.28113    0.00000
   51     25.96383    0.00000     25.69185    0.00000
   52     29.28458    0.00000     28.69916    0.00000
   53     29.87325    0.00000     29.05835    0.00000
   54     30.02668    0.00000     29.67592    0.00000
   55     30.82690    0.00000     30.22783    0.00000
   56     33.18671    0.00000     32.34837    0.00000
   57     33.69656    0.00000     33.12365    0.00000
   58     36.43759    0.00000     36.13403    0.00000
   59     38.18037    0.00000     37.71607    0.00000
   60     38.65723    0.00000     38.13376    0.00000
   61     39.67708    0.00000     38.42790    0.00000
   62     39.69616    0.00000     39.12378    0.00000
   63     40.27141    0.00000     39.35670    0.00000
   64     41.74333    0.00000     41.57787    0.00000
   65     45.05664    0.00000     44.53053    0.00000
   66     45.29294    0.00000     44.81806    0.00000
   67     45.92974    0.00000     45.75616    0.00000
   68     46.09767    0.00000     45.94702    0.00000
   69     46.57639    0.00000     45.94865    0.00000
   70     51.66389    0.00000     50.99886    0.00000
   71     52.52892    0.00000     51.56670    0.00000
   72     54.23568    0.00000     53.43493    0.00000
   73     58.02452    0.00000     57.73689    0.00000
   74     60.24767    0.00000     60.10233    0.00000
   75     61.15990    0.00000     60.89532    0.00000
   76     62.77076    0.00000     62.50697    0.00000
   77     63.40784    0.00000     63.14974    0.00000
   78     75.66927    0.00000     75.21857    0.00000
   79     77.49606    0.00000     77.16483    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    -26.24397    1.00000    2    -22.60401    1.00000
    1    -22.05247    1.00000    0    -22.60385    1.00000
    0    -22.05246    1.00000    4    -22.60382    1.00000
    4    -22.05242    1.00000    3    -22.60376    1.00000
    2    -22.05240    1.00000    5    -20.50209    1.00000
    5     -9.57560    0.00000    1    -20.49651    1.00000
    6     -3.52091    0.00000   11     -4.99840    0.00000
    7     -1.06959    0.00000   13     -1.12411    0.00000
    8     -0.51234    0.00000   12     -1.09880    0.00000
    9     -0.31314    0.00000    8     -1.08831    0.00000
   10      0.87849    0.00000    9     -0.44635    0.00000
   12      1.01582    0.00000    6     -0.20038    1.00000
   11      1.10345    0.00000   10     -0.15829    0.00000
   14      1.91553    0.00000    7      0.17799    0.00000
   13      1.94656    0.00000   14      0.73900    0.00000
   15      2.24556    0.00000   15      1.27190    0.00000
   16      2.32210    0.00000   16      1.44521    0.00000
   17      2.45986    0.00000   17      1.59884    0.00000
   18      2.90893    0.00000   19      2.47784    0.00000
   20      3.07499    0.00000   18      2.48377    0.00000
   19      3.11358    0.00000   20      2.53960    0.00000
   21      3.62641    0.00000   21      3.38411    0.00000
   22      4.71685    0.00000   22      3.44853    0.00000
   23      6.07615    0.00000   23      5.32418    0.00000
   24      6.30409    0.00000   24      5.81436    0.00000
   25      6.49706    0.00000   25      6.21654    0.00000
   26      7.21331    0.00000   26      6.63275    0.00000
   27      7.50916    0.00000   27      6.75937    0.00000
   28      8.04639    0.00000   28      7.51899    0.00000
   29      9.40849    0.00000   29      8.42784    0.00000
   31      9.81711    0.00000   30      8.61839    0.00000
   30      9.90087    0.00000   31      9.68620    0.00000
   32     10.12978    0.00000   32      9.83533    0.00000
   33     10.46686    0.00000   33      9.94105    0.00000
   34     10.96890    0.00000   34     10.12609    0.00000
   35     10.98544    0.00000   35     10.49835    0.00000
   36     11.17074    0.00000   36     10.87452    0.00000
   37     11.28512    0.00000   37     11.07091    0.00000
   38     11.78216    0.00000   38     11.13482    0.00000
   39     11.96984    0.00000   39     11.43681    0.00000
   40     12.80515    0.00000   40     12.58971    0.00000
   41     13.41257    0.00000   41     12.81681    0.00000
   42     14.23485    0.00000   42     13.95044    0.00000
   43     15.25353    0.00000   43     14.07893    0.00000
   44     15.91086    0.00000   44     15.60127    0.00000
   45     16.34322    0.00000   45     16.05574    0.00000
   46     16.56274    0.00000   46     16.09056    0.00000
   47     18.53217    0.00000   47     18.20924    0.00000
   48     20.74509    0.00000   48     19.62050    0.00000
   49     22.74123    0.00000   49     22.33120    0.00000
   50     23.61319    0.00000   50     23.27957    0.00000
   51     25.96390    0.00000   51     25.69001    0.00000
   52     29.28418    0.00000   52     28.69447    0.00000
   53     29.87269    0.00000   53     29.05748    0.00000
   54     30.02637    0.00000   54     29.67268    0.00000
   55     30.82678    0.00000   55     30.22714    0.00000
   56     33.18598    0.00000   56     32.34725    0.00000
   57     33.69559    0.00000   57     33.11932    0.00000
   58     36.43648    0.00000   58     36.13299    0.00000
   59     38.18012    0.00000   59     37.71516    0.00000
   60     38.65691    0.00000   60     38.13180    0.00000
   61     39.67664    0.00000   61     38.42611    0.00000
   62     39.69592    0.00000   62     39.11983    0.00000
   63     40.27120    0.00000   63     39.35590    0.00000
   64     41.74289    0.00000   64     41.57652    0.00000
   65     45.05647    0.00000   65     44.52759    0.00000
   66     45.29276    0.00000   66     44.81757    0.00000
   67     45.92903    0.00000   67     45.75537    0.00000
   68     46.09748    0.00000   69     45.94597    0.00000
   69     46.57624    0.00000   68     45.94828    0.00000
   70     51.66406    0.00000   70     50.99733    0.00000
   71     52.52872    0.00000   71     51.56427    0.00000
   72     54.23564    0.00000   72     53.43482    0.00000
   73     58.02419    0.00000   73     57.73624    0.00000
   74     60.24736    0.00000   74     60.09968    0.00000
   75     61.15969    0.00000   75     60.89457    0.00000
   76     62.76967    0.00000   76     62.50621    0.00000
   77     63.40757    0.00000   77     63.14836    0.00000
   78     75.66902    0.00000   78     75.21751    0.00000
   79     77.49598    0.00000   79     77.16406    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.763579  -9.901713  -0.138135    1.000  1.000
band:   1    9.763582  -9.901719  -0.138137    1.000  1.000
band:   2    9.763579  -9.901715  -0.138136    1.000  1.000
band:   3   10.638544 -10.873437  -0.234893    1.000  1.000
band:   4    9.763582  -9.901720  -0.138137    1.000  1.000
---------------------------------------------------------
Total       49.692866 -50.480303  -0.787437


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.760533  -9.900180  -0.139647    1.000  1.000
band:   1    7.855259  -8.166460  -0.311200    1.000  1.000
band:   2    9.760551  -9.900203  -0.139651    1.000  1.000
band:   3    9.760545  -9.900194  -0.139649    1.000  1.000
band:   4    9.760520  -9.900168  -0.139648    1.000  1.000
band:   5    7.856833  -8.167840  -0.311008    1.000  1.000
band:   6    2.168069  -2.793398  -0.625329    1.000  1.000
---------------------------------------------------------
Total       56.922312 -58.728443  -1.806131


Fermi level: inf

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

Timing:                                    incl.     excl.
-----------------------------------------------------------------
Basic WFS set positions:                   0.000     0.000   0.0% |
 Redistribute:                             0.000     0.000   0.0% |
Basis functions set positions:             0.030     0.030   0.0% |
LCAO WFS Initialize:                       0.804     0.038   0.0% |
 Hamiltonian:                              0.766     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:              0.031     0.031   0.0% |
  Poisson:                                 0.179     0.008   0.0% |
   Communicate from 1D:                    0.034     0.034   0.0% |
   Communicate from 2D:                    0.034     0.034   0.0% |
   Communicate to 1D:                      0.030     0.030   0.0% |
   Communicate to 2D:                      0.035     0.035   0.0% |
   FFT 1D:                                 0.015     0.015   0.0% |
   FFT 2D:                                 0.024     0.024   0.0% |
  XC 3D grid:                              0.498     0.498   0.0% |
  vbar:                                    0.006     0.006   0.0% |
P tci:                                     0.000     0.000   0.0% |
Redistribute:                              0.001     0.001   0.0% |
SCF-cycle:                              6250.895     1.679   0.0% |
 Density:                                  0.283     0.000   0.0% |
  Atomic density matrices:                 0.248     0.248   0.0% |
  Mix:                                     0.033     0.033   0.0% |
  Multipole moments:                       0.000     0.000   0.0% |
  Normalize:                               0.000     0.000   0.0% |
  Pseudo density:                          0.001     0.000   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:              6238.980     0.136   0.0% |
  Broadcast gradients:                     0.094     0.094   0.0% |
  Calculate gradients:                  5121.897     0.450   0.0% |
   Construct Gradient Matrix:           4820.930     3.028   0.0% |
    Construct Density, Charge, adn DM:     2.196     2.196   0.0% |
    Get Pseudo Potential:               2409.483     8.661   0.1% |
     ODD Hartree integrate:                8.265     8.265   0.1% |
     ODD Poisson:                        583.014   187.457   3.0% ||
      Communicate from 1D:                83.394    83.394   1.3% ||
      Communicate from 2D:                87.835    87.835   1.4% ||
      Communicate to 1D:                  89.680    89.680   1.4% ||
      Communicate to 2D:                  86.476    86.476   1.4% ||
      FFT 1D:                             20.278    20.278   0.3% |
      FFT 2D:                             27.893    27.893   0.4% |
     ODD XC 3D grid:                    1809.543  1809.543  28.9% |-----------|
    ODD Potential Matrices:                3.106     3.106   0.0% |
    PAW:                                 771.288     0.133   0.0% |
     Hartree-PAW:                          0.333     0.042   0.0% |
      ghat-PAW:                            0.291     0.291   0.0% |
     Wait for sum:                       770.778   770.778  12.3% |----|
     xc-PAW:                               0.044     0.044   0.0% |
    Potential matrix - PAW:             1631.829  1631.829  26.1% |---------|
   DenseAtomicCorrection:                  0.070     0.070   0.0% |
   Distribute overlap matrix:            299.577   299.577   4.8% |-|
   Potential matrix:                       0.118     0.118   0.0% |
   Residual:                               0.330     0.330   0.0% |
   Sum over cells:                         0.421     0.421   0.0% |
  Density:                               257.302     0.017   0.0% |
   Atomic density matrices:              226.054   226.054   3.6% ||
   Mix:                                   30.204    30.204   0.5% |
   Multipole moments:                      0.118     0.118   0.0% |
   Normalize:                              0.366     0.366   0.0% |
   Pseudo density:                         0.542     0.362   0.0% |
    Calculate density matrix:              0.123     0.123   0.0% |
    Construct density:                     0.032     0.032   0.0% |
    Symmetrize density:                    0.025     0.025   0.0% |
  Get Search Direction:                    0.559     0.559   0.0% |
  Get canonical representation:          141.440     0.174   0.0% |
   Calculate projections:                  0.002     0.002   0.0% |
   Construct Density, Charge, adn DM:      0.062     0.062   0.0% |
   DenseAtomicCorrection:                  0.002     0.002   0.0% |
   Distribute overlap matrix:              8.248     8.248   0.1% |
   Get Pseudo Potential:                  66.341     0.244   0.0% |
    ODD Hartree integrate:                 0.225     0.225   0.0% |
    ODD Poisson:                          16.039     5.168   0.1% |
     Communicate from 1D:                  2.284     2.284   0.0% |
     Communicate from 2D:                  2.402     2.402   0.0% |
     Communicate to 1D:                    2.463     2.463   0.0% |
     Communicate to 2D:                    2.377     2.377   0.0% |
     FFT 1D:                               0.564     0.564   0.0% |
     FFT 2D:                               0.782     0.782   0.0% |
    ODD XC 3D grid:                       49.833    49.833   0.8% |
   ODD Potential Matrices:                 0.086     0.086   0.0% |
   PAW:                                   21.304     0.004   0.0% |
    Hartree-PAW:                           0.009     0.001   0.0% |
     ghat-PAW:                             0.008     0.008   0.0% |
    Wait for sum:                         21.291    21.291   0.3% |
    xc-PAW:                                0.001     0.001   0.0% |
   Potential matrix:                       0.004     0.004   0.0% |
   Potential matrix - PAW:                45.204    45.204   0.7% |
   Sum over cells:                         0.012     0.012   0.0% |
  Hamiltonian:                           713.977     2.046   0.0% |
   Atomic:                                 0.257     0.252   0.0% |
    XC Correction:                         0.004     0.004   0.0% |
   Calculate atomic Hamiltonians:          0.363     0.363   0.0% |
   Communicate:                           44.477    44.477   0.7% |
   Hartree integrate/restrict:            28.805    28.805   0.5% |
   New Kinetic Energy:                     0.286     0.119   0.0% |
    Pseudo part:                           0.167     0.167   0.0% |
   Poisson:                              163.742     5.675   0.1% |
    Communicate from 1D:                  30.018    30.018   0.5% |
    Communicate from 2D:                  30.696    30.696   0.5% |
    Communicate to 1D:                    30.403    30.403   0.5% |
    Communicate to 2D:                    31.281    31.281   0.5% |
    FFT 1D:                               14.069    14.069   0.2% |
    FFT 2D:                               21.601    21.601   0.3% |
   XC 3D grid:                           470.441   470.441   7.5% |--|
   vbar:                                   3.560     3.560   0.1% |
  Preconditioning::                        0.150     0.150   0.0% |
  Unitary rotation:                        3.425     0.418   0.0% |
   Broadcast u_nn:                         0.218     0.218   0.0% |
   Calculate projections:                  0.046     0.046   0.0% |
   Pade Approximants:                      2.743     2.743   0.0% |
 Get canonical representation:             5.667     0.006   0.0% |
  Calculate projections:                   0.000     0.000   0.0% |
  Construct Density, Charge, adn DM:       0.002     0.002   0.0% |
  DenseAtomicCorrection:                   0.000     0.000   0.0% |
  Distribute overlap matrix:               0.334     0.334   0.0% |
  Get Pseudo Potential:                    2.660     0.009   0.0% |
   ODD Hartree integrate:                  0.010     0.010   0.0% |
   ODD Poisson:                            0.649     0.211   0.0% |
    Communicate from 1D:                   0.094     0.094   0.0% |
    Communicate from 2D:                   0.097     0.097   0.0% |
    Communicate to 1D:                     0.097     0.097   0.0% |
    Communicate to 2D:                     0.095     0.095   0.0% |
    FFT 1D:                                0.022     0.022   0.0% |
    FFT 2D:                                0.031     0.031   0.0% |
   ODD XC 3D grid:                         1.993     1.993   0.0% |
  ODD Potential Matrices:                  0.003     0.003   0.0% |
  PAW:                                     0.854     0.000   0.0% |
   Hartree-PAW:                            0.000     0.000   0.0% |
    ghat-PAW:                              0.000     0.000   0.0% |
   Wait for sum:                           0.854     0.854   0.0% |
   xc-PAW:                                 0.000     0.000   0.0% |
  Potential matrix:                        0.000     0.000   0.0% |
  Potential matrix - PAW:                  1.806     1.806   0.0% |
  Sum over cells:                          0.000     0.000   0.0% |
 Hamiltonian:                              0.783     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:                             0.049     0.049   0.0% |
  Hartree integrate/restrict:              0.032     0.032   0.0% |
  New Kinetic Energy:                      0.000     0.000   0.0% |
   Pseudo part:                            0.000     0.000   0.0% |
  Poisson:                                 0.179     0.006   0.0% |
   Communicate from 1D:                    0.033     0.033   0.0% |
   Communicate from 2D:                    0.034     0.034   0.0% |
   Communicate to 1D:                      0.034     0.034   0.0% |
   Communicate to 2D:                      0.034     0.034   0.0% |
   FFT 1D:                                 0.015     0.015   0.0% |
   FFT 2D:                                 0.023     0.023   0.0% |
  XC 3D grid:                              0.517     0.517   0.0% |
  vbar:                                    0.004     0.004   0.0% |
 Initial Localization:                     3.495     3.495   0.1% |
 Orthonormalize:                           0.008     0.000   0.0% |
  Orthonormalize:                          0.008     0.008   0.0% |
ST tci:                                    0.002     0.002   0.0% |
Set symmetry:                              0.000     0.000   0.0% |
TCI: Evaluate splines:                     0.366     0.366   0.0% |
mktci:                                     0.003     0.003   0.0% |
Other:                                     8.643     8.643   0.1% |
-----------------------------------------------------------------
Total:                                            6260.744 100.0%

Memory usage: 354.09 MiB
Date: Fri Oct  6 23:42:11 2023
