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

User:   aes38@compute-17
Date:   Fri Oct  6 21:57:50 2023
Arch:   x86_64
Pid:    47224
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/sic/secondext
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/secondext/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: 140.64 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: 190.82 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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 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
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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   -21.104532         -15.77c   -2.0000
iter:   2 21:58:31   -21.171040         -15.69c   -2.0000
iter:   3 21:58:44   -21.171549         -15.63c   -2.0000
iter:   4 21:58:57   -21.172015c        -15.64c   -2.0000
iter:   5 21:59:10   -21.172082c        -15.68c   -2.0000
iter:   6 21:59:24   -21.171934c        -15.63c   -2.0000
iter:   7 21:59:37   -21.171312c        -15.67c   -2.0000
iter:   8 21:59:51   -21.171966c        -15.55c   -2.0000
iter:   9 22:00:04   -21.287651  +0.91  -1.60    -2.0000
iter:  10 22:00:17   -21.378387  +0.20  -2.50    -2.0000
iter:  11 22:00:31   -21.398252  -0.13  -2.45    -2.0000
iter:  12 22:00:44   -21.386110  +0.20  -2.93    -2.0000
iter:  13 22:00:57   -21.333216  +0.75  -2.51    -2.0000
iter:  14 22:01:11   -21.066210  +1.41  -1.45    -2.0000
iter:  15 22:01:24   -21.274928  +1.07  -1.80    -2.0000
iter:  16 22:01:37   -21.419259  -0.56  -2.13    -2.0000
iter:  17 22:01:51   -21.423191  -1.06  -3.15    -2.0000
iter:  18 22:02:04   -21.424015c -1.35  -3.54    -2.0000
iter:  19 22:02:17   -21.423994c -1.34  -4.96c   -2.0000
iter:  20 22:02:31   -21.416372  -0.39  -2.84    -2.0000
iter:  21 22:02:44   -21.420138  -0.40  -3.20    -2.0000
iter:  22 22:02:57   -21.420718c -0.44  -3.25    -2.0000
iter:  23 22:03:11   -21.412589  -0.03  -2.69    -2.0000
iter:  24 22:03:24   -21.423863  -1.13  -2.95    -2.0000
iter:  25 22:03:37   -21.424813  -1.80  -3.52    -2.0000
iter:  26 22:03:51   -21.424880c -1.94  -4.26c   -2.0000
iter:  27 22:04:04   -21.424832c -1.87  -4.30c   -2.0000
iter:  28 22:04:17   -21.423779c -0.97  -3.24    -2.0000
iter:  29 22:04:31   -21.424774c -1.69  -3.26    -2.0000
iter:  30 22:04:44   -21.362208  +0.39  -2.19    -2.0000
iter:  31 22:04:57   -21.421042  -0.50  -2.07    -2.0000
iter:  32 22:05:11   -21.425000  -1.61  -3.14    -2.0000
iter:  33 22:05:24   -21.425310c -2.48  -3.52    -2.0000
iter:  34 22:05:37   -21.425346c -2.96  -4.34c   -2.0000
iter:  35 22:05:51   -21.425305c -2.62  -3.94    -2.0000
iter:  36 22:06:04   -21.425117c -1.95  -3.71    -2.0000
iter:  37 22:06:18   -21.424869c -1.77  -2.66    -2.0000
iter:  38 22:06:31   -21.425434c -2.95  -3.01    -2.0000
iter:  39 22:06:44   -21.424510c -1.68  -3.66    -2.0000
iter:  40 22:06:58   -21.425435c -2.57  -4.21c   -2.0000
iter:  41 22:07:11   -21.425480c -2.63  -4.37c   -2.0000
iter:  42 22:07:24   -21.425501c -3.04  -4.67c   -2.0000
iter:  43 22:07:38   -21.425367c -1.99  -3.90    -2.0000
iter:  44 22:07:51   -21.425220c -1.50  -3.38    -2.0000
iter:  45 22:08:04   -21.425453c -2.38  -3.52    -2.0000
iter:  46 22:08:18   -21.425392c -2.29  -4.11c   -2.0000
iter:  47 22:08:31   -21.424792c -1.33  -3.72    -2.0000
iter:  48 22:08:44   -21.424117c -1.07  -3.34    -2.0000
iter:  49 22:08:58   -21.423573c -0.83  -3.44    -2.0000
iter:  50 22:09:11   -21.419481c -0.34  -2.86    -2.0000
iter:  51 22:09:24   -21.425222c -2.39  -2.92    -2.0000
iter:  52 22:09:38   -21.425298c -2.45  -4.39c   -2.0000
iter:  53 22:09:51   -21.425000c -1.62  -3.58    -2.0000
iter:  54 22:10:04   -21.424397c -1.17  -2.73    -2.0000
iter:  55 22:10:18   -21.425436c -2.16  -3.20    -2.0000
iter:  56 22:10:31   -21.425456c -2.22  -4.80c   -2.0000
iter:  57 22:10:44   -21.425270c -2.16  -3.51    -2.0000
iter:  58 22:10:58   -21.419744c -0.85  -3.05    -2.0000
iter:  59 22:11:11   -21.425104c -1.72  -3.41    -2.0000
iter:  60 22:11:24   -21.425157c -1.63  -3.83    -2.0000
iter:  61 22:11:38   -21.425421c -2.44  -4.11c   -2.0000
iter:  62 22:11:51   -21.425448c -2.51  -4.33c   -2.0000
iter:  63 22:12:05   -21.425442c -2.48  -5.09c   -2.0000
iter:  64 22:12:18   -21.404893  +0.19  -2.80    -2.0000
iter:  65 22:12:31   -21.425407  -2.06  -2.80    -2.0000
iter:  66 22:12:45   -21.425392  -2.12  -4.05c   -2.0000
iter:  67 22:12:58   -21.425343c -2.37  -3.93    -2.0000
iter:  68 22:13:11   -21.425155c -1.74  -3.93    -2.0000
iter:  69 22:13:25   -21.425145c -1.67  -3.78    -2.0000
iter:  70 22:13:38   -21.425022c -1.58  -3.33    -2.0000
iter:  71 22:13:51   -21.425376c -3.06  -3.56    -2.0000
iter:  72 22:14:05   -21.425388c -3.64  -4.50c   -2.0000
iter:  73 22:14:18   -21.425382c -3.27  -4.84c   -2.0000
iter:  74 22:14:31   -21.425273c -2.33  -3.73    -2.0000
iter:  75 22:14:45   -21.425391c -3.61  -3.42    -2.0000
iter:  76 22:14:58   -21.425397c -4.16  -4.71c   -2.0000
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iter: 333 23:12:09   -20.952048  +1.67  -1.71    -2.0000
iter: 334 23:12:23   -21.306287  +1.12  -2.03    -2.0000
iter: 335 23:12:36   -21.287681  +0.93  -1.79    -2.0000
iter: 336 23:12:49   -21.355089  +1.11  -1.65    -2.0000
iter: 337 23:13:03   -21.451315  +1.38  -1.64    -2.0000
iter: 338 23:13:16   -21.532992  +1.56  -1.59    -2.0000
iter: 339 23:13:29   -21.618950  +1.65  -1.54    -2.0000
iter: 340 23:13:43   -21.685656  +1.62  -2.13    -2.0000
iter: 341 23:13:56   -21.587314  +1.70  -2.30    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 342 23:14:15   -21.704172  +1.69  -1.53    -2.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 343 23:14:34   -21.003974  +1.80  -1.63    -2.0000
iter: 344 23:14:47   -20.692861  +1.83  -1.75    -2.0000
iter: 345 23:15:01   -20.974497  +1.66  -1.93    -2.0000
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iter: 347 23:15:27   -21.234084  +1.10  -1.99    -2.0000
iter: 348 23:15:41   -21.380064  +0.83  -1.77    -2.0000
iter: 349 23:15:54   -21.433247  +0.41  -2.09    -2.0000
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iter: 351 23:16:21   -21.612312  +0.76  -1.80    -2.0000
iter: 352 23:16:34   -21.385740  +0.86  -2.00    -2.0000
iter: 353 23:16:48   -21.401690  +0.53  -1.96    -2.0000
iter: 354 23:17:01   -21.439846  -0.25  -1.97    -2.0000
iter: 355 23:17:14   -21.419578  +0.38  -2.51    -2.0000
iter: 356 23:17:28   -21.447772  -1.45  -2.13    -2.0000
iter: 357 23:17:41   -21.448419  -1.70  -3.60    -2.0000
iter: 358 23:17:54   -21.427571  -0.01  -2.39    -2.0000
iter: 359 23:18:08   -21.453343  -1.61  -2.54    -2.0000
iter: 360 23:18:21   -21.453965  -1.57  -3.77    -2.0000
iter: 361 23:18:34   -21.444973  -0.71  -2.41    -2.0000
iter: 362 23:18:48   -21.567140  +0.43  -2.18    -2.0000
iter: 363 23:19:01   -21.453603  -0.84  -2.26    -2.0000
iter: 364 23:19:14   -21.451372  -1.08  -2.54    -2.0000
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iter: 404 23:28:09   -21.450126c -2.06  -2.93    -2.0000
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iter: 406 23:28:35   -21.448944c -2.69  -4.52c   -2.0000
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iter: 434 23:34:49   -21.443361c -0.61  -2.07    -2.0000
iter: 435 23:35:02   -21.449204c -2.10  -2.32    -2.0000
iter: 436 23:35:16   -21.449255c -2.15  -4.38c   -2.0000
iter: 437 23:35:29   -21.447879c -1.85  -2.51    -2.0000
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iter: 455 23:39:29   -21.400520  +0.38  -2.00    -2.0000
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iter: 493 23:47:56   -21.415566  +0.21  -2.35    -2.0000
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iter: 506 23:50:50   -21.434556  -0.01  -2.24    -2.0000
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iter: 586 00:08:38   -21.422870  -0.17  -2.03    -2.0000
iter: 587 00:08:51   -21.466789  -0.70  -2.02    -2.0000
iter: 588 00:09:05   -21.418300  -0.12  -2.01    -2.0000
iter: 589 00:09:18   -21.467587  -0.78  -1.97    -2.0000
iter: 590 00:09:31   -21.499737  +0.41  -2.18    -2.0000
iter: 591 00:09:44   -21.469193  -0.70  -2.12    -2.0000
iter: 592 00:09:58   -21.468823  -0.78  -3.23    -2.0000
iter: 593 00:10:11   -21.469086c -0.93  -3.26    -2.0000
iter: 594 00:10:25   -21.479198  -0.79  -2.44    -2.0000
iter: 595 00:10:38   -21.464095  -0.11  -2.62    -2.0000
iter: 596 00:10:51   -21.452660  -0.60  -2.13    -2.0000
iter: 597 00:11:05   -21.358009  +0.46  -2.06    -2.0000
iter: 598 00:11:18   -21.442697  -0.28  -2.10    -2.0000
iter: 599 00:11:31   -21.462859  -0.98  -2.33    -2.0000
iter: 600 00:11:45   -21.455630  +0.18  -1.95    -2.0000
iter: 601 00:11:58   -21.476084  -0.90  -2.20    -2.0000
iter: 602 00:12:11   -21.474959  -0.83  -3.76    -2.0000
iter: 603 00:12:24   -21.445217  -0.31  -2.11    -2.0000
iter: 604 00:12:38   -21.414731  -0.24  -2.12    -2.0000
iter: 605 00:12:51   -21.445312  -1.04  -2.16    -2.0000
iter: 606 00:13:04   -21.467388  -1.34  -2.25    -2.0000
iter: 607 00:13:18   -21.443009  -0.90  -2.14    -2.0000
iter: 608 00:13:31   -21.416957  -0.35  -2.16    -2.0000
iter: 609 00:13:45   -21.489067  +0.33  -2.28    -2.0000
iter: 610 00:13:58   -21.455798  -0.10  -2.17    -2.0000
iter: 611 00:14:11   -21.436938  -0.83  -2.16    -2.0000
iter: 612 00:14:25   -21.429167  -0.45  -2.89    -2.0000
iter: 613 00:14:38   -21.507653  +0.15  -2.17    -2.0000
iter: 614 00:14:51   -21.564544  -0.45  -2.16    -2.0000
iter: 615 00:15:05   -21.449188  +0.43  -2.08    -2.0000
iter: 616 00:15:18   -21.398098  +0.46  -2.23    -2.0000
iter: 617 00:15:31   -21.357630  +0.58  -2.23    -2.0000
iter: 618 00:15:45   -21.260759  +0.87  -2.23    -2.0000
iter: 619 00:15:58   -21.370675  +0.45  -2.19    -2.0000
iter: 620 00:16:11   -21.480967  +0.14  -2.34    -2.0000
iter: 621 00:16:25   -21.322967  +0.46  -2.25    -2.0000
iter: 622 00:16:38   -21.101942  +1.08  -2.06    -2.0000
iter: 623 00:16:51   -21.329305  +0.63  -1.99    -2.0000
iter: 624 00:17:05   -21.465815  +0.01  -1.99    -2.0000
iter: 625 00:17:18   -21.535752  -0.47  -1.95    -2.0000
iter: 626 00:17:32   -21.576876  -0.41  -2.08    -2.0000
iter: 627 00:17:45   -21.571708  +0.09  -2.24    -2.0000
iter: 628 00:17:58   -21.682683  +0.47  -2.30    -2.0000
iter: 629 00:18:12   -21.616689  -0.23  -2.19    -2.0000
iter: 630 00:18:25   -21.613799  -0.56  -2.15    -2.0000
iter: 631 00:18:38   -21.556766  +0.35  -2.16    -2.0000
iter: 632 00:18:52   -21.651040  -0.40  -1.87    -2.0000
iter: 633 00:19:05   -21.655414  -0.60  -3.08    -2.0000
iter: 634 00:19:18   -21.546041  +0.40  -1.94    -2.0000
iter: 635 00:19:32   -21.644694  +0.13  -2.17    -2.0000
iter: 636 00:19:45   -21.641022  +0.31  -1.77    -2.0000
iter: 637 00:19:58   -21.663384  -0.51  -2.24    -2.0000
iter: 638 00:20:12   -21.564960  +0.36  -2.14    -2.0000
iter: 639 00:20:25   -21.658885  -0.22  -2.19    -2.0000
iter: 640 00:20:38   -21.685661  -0.52  -2.19    -2.0000
iter: 641 00:20:52   -21.685769  -0.77  -2.65    -2.0000
iter: 642 00:21:05   -21.676477  -0.34  -2.58    -2.0000
iter: 643 00:21:18   -21.698377  -1.19  -2.17    -2.0000
iter: 644 00:21:32   -21.678062  +0.23  -2.02    -2.0000
iter: 645 00:21:45   -21.706145  -1.62  -2.21    -2.0000
iter: 646 00:21:58   -21.701873  -1.33  -3.09    -2.0000
iter: 647 00:22:12   -21.755419  +0.08  -2.20    -2.0000
iter: 648 00:22:25   -21.707799  -1.05  -2.40    -2.0000
iter: 649 00:22:38   -21.705041  -1.77  -2.51    -2.0000
iter: 650 00:22:52   -21.707659c -1.15  -2.63    -2.0000
iter: 651 00:23:05   -21.704845c -0.59  -2.94    -2.0000
iter: 652 00:23:18   -21.716539  -1.25  -2.29    -2.0000
iter: 653 00:23:32   -21.717279  -1.52  -3.41    -2.0000
iter: 654 00:23:45   -21.699841  -0.62  -2.39    -2.0000
iter: 655 00:23:58   -21.710985  -0.78  -2.60    -2.0000
iter: 656 00:24:12   -21.708047  -1.74  -2.46    -2.0000
iter: 657 00:24:25   -21.715846  -1.10  -2.40    -2.0000
iter: 658 00:24:39   -21.716952  -2.01  -2.73    -2.0000
iter: 659 00:24:52   -21.717224c -2.53  -3.80    -2.0000
iter: 660 00:25:05   -21.718692c -1.84  -2.99    -2.0000
iter: 661 00:25:19   -21.715835c -0.72  -2.74    -2.0000
iter: 662 00:25:32   -21.719109c -3.06  -2.58    -2.0000
iter: 663 00:25:45   -21.719135c -3.24  -4.39c   -2.0000
iter: 664 00:25:59   -21.719212c -3.04  -3.36    -2.0000
iter: 665 00:26:12   -21.719229c -3.94  -3.92    -2.0000
iter: 666 00:26:25   -21.719312c -2.72  -3.70    -2.0000
iter: 667 00:26:39   -21.719242c -3.82  -4.02c   -2.0000
iter: 668 00:26:52   -21.719239c -4.13  -3.84    -2.0000
iter: 669 00:27:06   -21.719086c -1.96  -3.18    -2.0000
iter: 670 00:27:19   -21.719257c -4.18  -3.27    -2.0000
iter: 671 00:27:32   -21.717800c -1.04  -2.66    -2.0000
iter: 672 00:27:46   -21.720595c -1.18  -2.24    -2.0000
iter: 673 00:27:59   -21.719192c -2.71  -2.42    -2.0000
iter: 674 00:28:12   -21.722058c -1.22  -2.55    -2.0000
iter: 675 00:28:26   -21.720491c -1.09  -2.25    -2.0000
iter: 676 00:28:39   -21.719304c -2.72  -2.51    -2.0000
iter: 677 00:28:52   -21.719123c -2.66  -3.14    -2.0000
iter: 678 00:29:06   -21.718638c -1.81  -3.18    -2.0000
iter: 679 00:29:19   -21.719224c -2.74  -2.93    -2.0000
iter: 680 00:29:32   -21.719254c -3.94  -3.53    -2.0000
iter: 681 00:29:46   -21.719256c -5.20  -4.27c   -2.0000
iter: 682 00:29:59   -21.633998  +0.47  -1.95    -2.0000
iter: 683 00:30:12   -21.719258  -5.88  -1.96    -2.0000
iter: 684 00:30:26   -21.719258  -6.40c -5.29c   -2.0000
iter: 685 00:30:39   -21.719258c -6.76c -5.58c   -2.0000

Occupied states converged after 1370 e/g evaluations

Converged after 685 iterations.

Dipole moment: (0.000052, -0.000305, 0.000080) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -1.999999)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.180074)
   1 C  ( 0.000000,  0.000000, -0.180060)
   2 H  ( 0.000000,  0.000000,  0.006838)
   3 H  ( 0.000000,  0.000000,  0.006839)
   4 H  ( 0.000000,  0.000000,  0.006831)
   5 H  ( 0.000000,  0.000000,  0.006839)

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

Kinetic:        +27.614952
Potential:      -28.870925
External:        +0.000000
XC:             -23.156670
Entropy (-ST):   +0.000000
Local:           +0.043939
SIC:             +2.649445
--------------------------
Free energy:    -21.719258
Extrapolated:   -21.719258

Spin contamination: 0.034739 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -30.35964    1.00000    -30.48223    1.00000
    1    -24.44945    1.00000    -24.78953    1.00000
    2    -21.62330    1.00000    -21.77729    1.00000
    3    -20.70955    1.00000    -20.29552    1.00000
    4    -18.25016    1.00000    -18.20968    1.00000
    5     -9.87762    0.00000    -17.15936    1.00000
    6     -3.79910    0.00000     -3.11176    1.00000
    7     -1.17655    0.00000     -5.44412    0.00000
    8     -0.59268    0.00000     -1.43269    0.00000
    9     -0.42624    0.00000     -1.19662    0.00000
   10      0.64814    0.00000     -0.47855    0.00000
   11      0.94070    0.00000     -0.02039    0.00000
   12      0.96741    0.00000      0.29806    0.00000
   13      1.82548    0.00000      0.89210    0.00000
   14      1.90115    0.00000      1.04840    0.00000
   15      2.07867    0.00000      1.11161    0.00000
   16      2.21810    0.00000      1.33258    0.00000
   17      2.49108    0.00000      1.43757    0.00000
   18      2.79192    0.00000      2.08083    0.00000
   19      3.02003    0.00000      2.35891    0.00000
   20      3.09186    0.00000      2.43749    0.00000
   21      3.56612    0.00000      3.06244    0.00000
   22      4.62067    0.00000      3.82209    0.00000
   23      5.86667    0.00000      5.17019    0.00000
   24      6.29885    0.00000      5.63380    0.00000
   25      6.35307    0.00000      5.94922    0.00000
   26      7.06976    0.00000      6.35920    0.00000
   27      7.39265    0.00000      6.60808    0.00000
   28      8.04625    0.00000      7.32306    0.00000
   29      9.24730    0.00000      8.30202    0.00000
   30      9.49731    0.00000      8.46440    0.00000
   31      9.85163    0.00000      9.33281    0.00000
   32     10.14809    0.00000      9.57731    0.00000
   33     10.31279    0.00000      9.70449    0.00000
   34     10.79379    0.00000     10.02593    0.00000
   35     10.80388    0.00000     10.21062    0.00000
   36     11.12044    0.00000     10.61225    0.00000
   37     11.23642    0.00000     10.82662    0.00000
   38     11.58973    0.00000     10.86316    0.00000
   39     11.95141    0.00000     11.19180    0.00000
   40     12.83383    0.00000     12.35633    0.00000
   41     13.23751    0.00000     12.62376    0.00000
   42     14.18699    0.00000     13.72471    0.00000
   43     15.01945    0.00000     13.76940    0.00000
   44     15.83669    0.00000     15.39614    0.00000
   45     16.25899    0.00000     15.78189    0.00000
   46     16.48627    0.00000     15.85196    0.00000
   47     18.41424    0.00000     17.96894    0.00000
   48     20.58706    0.00000     19.50680    0.00000
   49     22.64411    0.00000     22.07897    0.00000
   50     23.45599    0.00000     23.05373    0.00000
   51     25.86517    0.00000     25.46829    0.00000
   52     29.13117    0.00000     28.41623    0.00000
   53     29.71179    0.00000     28.79957    0.00000
   54     29.86071    0.00000     29.41350    0.00000
   55     30.63246    0.00000     29.99034    0.00000
   56     33.02367    0.00000     32.19001    0.00000
   57     33.59114    0.00000     33.00845    0.00000
   58     36.29321    0.00000     35.96316    0.00000
   59     38.03510    0.00000     37.48097    0.00000
   60     38.48922    0.00000     37.98248    0.00000
   61     39.45353    0.00000     38.21901    0.00000
   62     39.55291    0.00000     38.95327    0.00000
   63     40.11843    0.00000     39.18488    0.00000
   64     41.68142    0.00000     41.50794    0.00000
   65     44.88025    0.00000     44.39373    0.00000
   66     45.15586    0.00000     44.67322    0.00000
   67     45.85049    0.00000     45.63494    0.00000
   68     45.94531    0.00000     45.77614    0.00000
   69     46.45899    0.00000     45.79954    0.00000
   70     51.51697    0.00000     50.80515    0.00000
   71     52.33575    0.00000     51.39126    0.00000
   72     54.08161    0.00000     53.29394    0.00000
   73     57.95140    0.00000     57.62884    0.00000
   74     60.13609    0.00000     59.94487    0.00000
   75     61.06215    0.00000     60.76505    0.00000
   76     62.67775    0.00000     62.39365    0.00000
   77     63.29629    0.00000     63.01509    0.00000
   78     75.53567    0.00000     75.07263    0.00000
   79     77.37188    0.00000     77.04064    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
    0    -26.53465    1.00000    2    -22.12756    1.00000
    3    -22.21445    1.00000    0    -22.12709    1.00000
    4    -22.21435    1.00000    1    -22.12701    1.00000
    2    -22.21434    1.00000    4    -22.12689    1.00000
    1    -22.21430    1.00000    5    -22.03813    1.00000
    5     -9.87622    0.00000    3    -22.03132    1.00000
    6     -3.79643    0.00000    7     -5.42126    0.00000
    7     -1.17427    0.00000    6     -3.24735    1.00000
    8     -0.59019    0.00000    8     -1.43071    0.00000
    9     -0.42439    0.00000    9     -1.19562    0.00000
   10      0.64820    0.00000   10     -0.47830    0.00000
   11      0.94213    0.00000   11     -0.01956    0.00000
   12      0.96953    0.00000   12      0.28900    0.00000
   13      1.82712    0.00000   13      0.89379    0.00000
   14      1.90417    0.00000   14      1.04524    0.00000
   15      2.07777    0.00000   15      1.11794    0.00000
   16      2.21883    0.00000   16      1.33340    0.00000
   17      2.48868    0.00000   17      1.43791    0.00000
   18      2.78864    0.00000   18      2.07631    0.00000
   19      3.02244    0.00000   19      2.35999    0.00000
   20      3.09140    0.00000   20      2.43922    0.00000
   21      3.56653    0.00000   21      3.06370    0.00000
   22      4.61972    0.00000   22      3.82239    0.00000
   23      5.86891    0.00000   23      5.17197    0.00000
   24      6.29910    0.00000   24      5.63374    0.00000
   25      6.35348    0.00000   25      5.94971    0.00000
   26      7.06997    0.00000   26      6.36032    0.00000
   27      7.39378    0.00000   27      6.60873    0.00000
   28      8.04648    0.00000   28      7.32377    0.00000
   29      9.24747    0.00000   29      8.30162    0.00000
   30      9.49725    0.00000   30      8.46311    0.00000
   31      9.85113    0.00000   31      9.33240    0.00000
   32     10.14771    0.00000   33      9.58116    0.00000
   33     10.31327    0.00000   32      9.70546    0.00000
   35     10.79402    0.00000   34     10.02670    0.00000
   34     10.80462    0.00000   35     10.20956    0.00000
   36     11.11992    0.00000   36     10.61118    0.00000
   37     11.23466    0.00000   37     10.82540    0.00000
   38     11.58875    0.00000   38     10.86170    0.00000
   39     11.95129    0.00000   39     11.19079    0.00000
   40     12.83385    0.00000   40     12.35614    0.00000
   41     13.23590    0.00000   41     12.62331    0.00000
   42     14.18698    0.00000   43     13.71969    0.00000
   43     15.01783    0.00000   42     13.76780    0.00000
   44     15.83562    0.00000   44     15.39434    0.00000
   45     16.25857    0.00000   45     15.77988    0.00000
   46     16.48611    0.00000   46     15.85164    0.00000
   47     18.41323    0.00000   47     17.96853    0.00000
   48     20.58546    0.00000   48     19.50287    0.00000
   49     22.64346    0.00000   49     22.07725    0.00000
   50     23.45421    0.00000   50     23.05232    0.00000
   51     25.86461    0.00000   51     25.46780    0.00000
   52     29.13114    0.00000   52     28.41611    0.00000
   53     29.71186    0.00000   53     28.79937    0.00000
   54     29.86046    0.00000   54     29.41375    0.00000
   55     30.63224    0.00000   55     29.99042    0.00000
   56     33.02332    0.00000   56     32.18965    0.00000
   57     33.59117    0.00000   57     33.00853    0.00000
   58     36.29301    0.00000   58     35.96312    0.00000
   59     38.03497    0.00000   59     37.48111    0.00000
   60     38.48933    0.00000   60     37.98469    0.00000
   61     39.45328    0.00000   61     38.21653    0.00000
   62     39.55279    0.00000   62     38.95339    0.00000
   63     40.11825    0.00000   63     39.18464    0.00000
   64     41.68137    0.00000   64     41.50776    0.00000
   65     44.87986    0.00000   65     44.39360    0.00000
   66     45.15558    0.00000   66     44.67293    0.00000
   67     45.85050    0.00000   67     45.63461    0.00000
   68     45.94498    0.00000   68     45.77563    0.00000
   69     46.45892    0.00000   69     45.79921    0.00000
   70     51.51660    0.00000   70     50.80521    0.00000
   71     52.33554    0.00000   71     51.39077    0.00000
   72     54.08149    0.00000   72     53.29363    0.00000
   73     57.95112    0.00000   73     57.62829    0.00000
   74     60.13562    0.00000   74     59.94446    0.00000
   75     61.06183    0.00000   75     60.76459    0.00000
   76     62.67725    0.00000   76     62.39287    0.00000
   77     63.29581    0.00000   77     63.01433    0.00000
   78     75.53534    0.00000   78     75.07223    0.00000
   79     77.37175    0.00000   79     77.04031    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.654915 -10.889713  -0.234798    1.000  1.000
band:   1    9.779410  -9.918559  -0.139150    1.000  1.000
band:   2    9.779411  -9.918563  -0.139152    1.000  1.000
band:   3    9.779412  -9.918561  -0.139149    1.000  1.000
band:   4    9.779402  -9.918551  -0.139149    1.000  1.000
---------------------------------------------------------
Total       49.772550 -50.563947  -0.791397


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.579139  -9.757526  -0.178387    1.000  1.000
band:   1    9.579106  -9.757488  -0.178383    1.000  1.000
band:   2    9.579523  -9.757871  -0.178348    1.000  1.000
band:   3    8.736468  -9.177992  -0.441523    1.000  1.000
band:   4    9.579057  -9.757458  -0.178402    1.000  1.000
band:   5    8.739427  -9.180695  -0.441268    1.000  1.000
band:   6    2.023677  -2.285415  -0.261738    1.000  1.000
---------------------------------------------------------
Total       57.816396 -59.674445  -1.858048


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:             0.043     0.043   0.0% |
LCAO WFS Initialize:                       0.799     0.040   0.0% |
 Hamiltonian:                              0.760     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:              0.030     0.030   0.0% |
  Poisson:                                 0.177     0.007   0.0% |
   Communicate from 1D:                    0.032     0.032   0.0% |
   Communicate from 2D:                    0.034     0.034   0.0% |
   Communicate to 1D:                      0.031     0.031   0.0% |
   Communicate to 2D:                      0.032     0.032   0.0% |
   FFT 1D:                                 0.015     0.015   0.0% |
   FFT 2D:                                 0.025     0.025   0.0% |
  XC 3D grid:                              0.495     0.495   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:                              9165.947     2.117   0.0% |
 Density:                                  0.284     0.000   0.0% |
  Atomic density matrices:                 0.249     0.249   0.0% |
  Mix:                                     0.034     0.034   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:              9153.707     0.202   0.0% |
  Broadcast gradients:                     0.144     0.144   0.0% |
  Calculate gradients:                  7674.065     0.545   0.0% |
   Construct Gradient Matrix:           7228.357     4.499   0.0% |
    Construct Density, Charge, adn DM:     3.301     3.301   0.0% |
    Get Pseudo Potential:               3618.664    12.848   0.1% |
     ODD Hartree integrate:               12.090    12.090   0.1% |
     ODD Poisson:                        861.448   277.155   3.0% ||
      Communicate from 1D:               123.212   123.212   1.3% ||
      Communicate from 2D:               128.935   128.935   1.4% ||
      Communicate to 1D:                 132.870   132.870   1.4% ||
      Communicate to 2D:                 127.567   127.567   1.4% ||
      FFT 1D:                             30.333    30.333   0.3% |
      FFT 2D:                             41.376    41.376   0.5% |
     ODD XC 3D grid:                    2732.278  2732.278  29.8% |-----------|
    ODD Potential Matrices:                4.632     4.632   0.1% |
    PAW:                                1169.283     0.201   0.0% |
     Hartree-PAW:                          0.522     0.057   0.0% |
      ghat-PAW:                            0.464     0.464   0.0% |
     Wait for sum:                      1168.493  1168.493  12.7% |----|
     xc-PAW:                               0.068     0.068   0.0% |
    Potential matrix - PAW:             2427.978  2427.978  26.5% |----------|
   DenseAtomicCorrection:                  0.097     0.097   0.0% |
   Distribute overlap matrix:            443.777   443.777   4.8% |-|
   Potential matrix:                       0.177     0.177   0.0% |
   Residual:                               0.494     0.494   0.0% |
   Sum over cells:                         0.617     0.617   0.0% |
  Density:                               390.791     0.024   0.0% |
   Atomic density matrices:              343.429   343.429   3.7% ||
   Mix:                                   45.827    45.827   0.5% |
   Multipole moments:                      0.183     0.183   0.0% |
   Normalize:                              0.525     0.525   0.0% |
   Pseudo density:                         0.803     0.528   0.0% |
    Calculate density matrix:              0.186     0.186   0.0% |
    Construct density:                     0.049     0.049   0.0% |
    Symmetrize density:                    0.039     0.039   0.0% |
  Get Search Direction:                    0.975     0.975   0.0% |
  Get canonical representation:           11.184     0.014   0.0% |
   Calculate projections:                  0.000     0.000   0.0% |
   Construct Density, Charge, adn DM:      0.004     0.004   0.0% |
   DenseAtomicCorrection:                  0.000     0.000   0.0% |
   Distribute overlap matrix:              0.648     0.648   0.0% |
   Get Pseudo Potential:                   5.271     0.019   0.0% |
    ODD Hartree integrate:                 0.018     0.018   0.0% |
    ODD Poisson:                           1.252     0.402   0.0% |
     Communicate from 1D:                  0.180     0.180   0.0% |
     Communicate from 2D:                  0.189     0.189   0.0% |
     Communicate to 1D:                    0.193     0.193   0.0% |
     Communicate to 2D:                    0.187     0.187   0.0% |
     FFT 1D:                               0.043     0.043   0.0% |
     FFT 2D:                               0.058     0.058   0.0% |
    ODD XC 3D grid:                        3.982     3.982   0.0% |
   ODD Potential Matrices:                 0.007     0.007   0.0% |
   PAW:                                    1.698     0.000   0.0% |
    Hartree-PAW:                           0.001     0.000   0.0% |
     ghat-PAW:                             0.001     0.001   0.0% |
    Wait for sum:                          1.697     1.697   0.0% |
    xc-PAW:                                0.000     0.000   0.0% |
   Potential matrix:                       0.000     0.000   0.0% |
   Potential matrix - PAW:                 3.540     3.540   0.0% |
   Sum over cells:                         0.001     0.001   0.0% |
  Hamiltonian:                          1071.141     3.173   0.0% |
   Atomic:                                 0.384     0.378   0.0% |
    XC Correction:                         0.006     0.006   0.0% |
   Calculate atomic Hamiltonians:          0.540     0.540   0.0% |
   Communicate:                           66.722    66.722   0.7% |
   Hartree integrate/restrict:            43.137    43.137   0.5% |
   New Kinetic Energy:                     0.408     0.165   0.0% |
    Pseudo part:                           0.243     0.243   0.0% |
   Poisson:                              245.314     8.042   0.1% |
    Communicate from 1D:                  44.227    44.227   0.5% |
    Communicate from 2D:                  47.431    47.431   0.5% |
    Communicate to 1D:                    45.372    45.372   0.5% |
    Communicate to 2D:                    47.021    47.021   0.5% |
    FFT 1D:                               20.701    20.701   0.2% |
    FFT 2D:                               32.520    32.520   0.4% |
   XC 3D grid:                           706.373   706.373   7.7% |--|
   vbar:                                   5.091     5.091   0.1% |
  Preconditioning::                        0.177     0.177   0.0% |
  Unitary rotation:                        5.029     0.624   0.0% |
   Broadcast u_nn:                         0.321     0.321   0.0% |
   Calculate projections:                  0.064     0.064   0.0% |
   Pade Approximants:                      4.020     4.020   0.0% |
 Get canonical representation:             5.591     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:               0.329     0.329   0.0% |
  Get Pseudo Potential:                    2.630     0.010   0.0% |
   ODD Hartree integrate:                  0.009     0.009   0.0% |
   ODD Poisson:                            0.624     0.203   0.0% |
    Communicate from 1D:                   0.089     0.089   0.0% |
    Communicate from 2D:                   0.094     0.094   0.0% |
    Communicate to 1D:                     0.093     0.093   0.0% |
    Communicate to 2D:                     0.091     0.091   0.0% |
    FFT 1D:                                0.022     0.022   0.0% |
    FFT 2D:                                0.031     0.031   0.0% |
   ODD XC 3D grid:                         1.987     1.987   0.0% |
  ODD Potential Matrices:                  0.003     0.003   0.0% |
  PAW:                                     0.847     0.000   0.0% |
   Hartree-PAW:                            0.000     0.000   0.0% |
    ghat-PAW:                              0.000     0.000   0.0% |
   Wait for sum:                           0.846     0.846   0.0% |
   xc-PAW:                                 0.000     0.000   0.0% |
  Potential matrix:                        0.000     0.000   0.0% |
  Potential matrix - PAW:                  1.773     1.773   0.0% |
  Sum over cells:                          0.000     0.000   0.0% |
 Hamiltonian:                              0.781     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:                             0.050     0.050   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:                                 0.178     0.005   0.0% |
   Communicate from 1D:                    0.031     0.031   0.0% |
   Communicate from 2D:                    0.036     0.036   0.0% |
   Communicate to 1D:                      0.033     0.033   0.0% |
   Communicate to 2D:                      0.035     0.035   0.0% |
   FFT 1D:                                 0.015     0.015   0.0% |
   FFT 2D:                                 0.023     0.023   0.0% |
  XC 3D grid:                              0.515     0.515   0.0% |
  vbar:                                    0.004     0.004   0.0% |
 Initial Localization:                     3.458     3.458   0.0% |
 Orthonormalize:                           0.010     0.000   0.0% |
  Orthonormalize:                          0.010     0.010   0.0% |
ST tci:                                    0.002     0.002   0.0% |
Set symmetry:                              0.000     0.000   0.0% |
TCI: Evaluate splines:                     0.368     0.368   0.0% |
mktci:                                     0.004     0.004   0.0% |
Other:                                     8.982     8.982   0.1% |
-----------------------------------------------------------------
Total:                                            9176.146 100.0%

Memory usage: 358.17 MiB
Date: Sat Oct  7 00:30:46 2023
