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

User:   aes38@compute-61
Date:   Sun Oct 22 01:52:54 2023
Arch:   x86_64
Pid:    987231
CWD:    /users/home/aes38/Rydberg/new/ethylene/news/seventhext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ethylene/Real/ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

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

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

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

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

Occupation numbers: # Uniform distribution of occupation numbers 

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.73 MiB
  Calculator: 31.00 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.33 MiB
      Arrays: 8.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: all

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: True,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

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

Initialize ...

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

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

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       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: 332.86 MiB
  Calculator: 31.00 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.33 MiB
      Arrays: 8.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
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 *            |                                                |  
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 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
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 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
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 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

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

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

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 01:53:07   -23.021279  +0.20  -3.24    -2.0000           6
iter:   2 01:53:11   -23.231299  -0.18  -4.40c   -2.0000           6
iter:   3 01:53:14   -23.272205  +0.47  -4.78c   -2.0000           6
iter:   4 01:53:18   -22.988289  +1.84  -4.64c   -2.0000           6
iter:   5 01:53:22   -22.954736  +2.07  -3.96    -2.0000           6
iter:   6 01:53:26   -23.494961  +0.68  -4.44c   -2.0000           6
iter:   7 01:53:30   -23.514554  +0.70  -4.64c   -2.0000           6
iter:   8 01:53:34   -23.499673  +1.09  -4.71c   -2.0000           7
iter:   9 01:53:37   -23.015452  +2.09  -3.81    -2.0000           5
iter:  10 01:53:41   -23.565533  +0.31  -4.49c   -2.0000           6
iter:  11 01:53:45   -23.578505  -0.15  -4.03c   -2.0000           6
iter:  12 01:53:50   -23.567466  +0.66  -3.14    -2.0000           7
iter:  13 01:53:55   -23.520317  +1.20  -4.11c   -2.0000           8
iter:  14 01:53:58   -23.586601  +0.25  -3.96    -2.0000           6
iter:  15 01:54:03   -23.595564  -0.57  -3.98    -2.0000           7
iter:  16 01:54:06   -23.597669  -0.70  -4.47c   -2.0000           4
iter:  17 01:54:11   -23.591362  +0.30  -4.91c   -2.0000           7
iter:  18 01:54:14   -23.597157  -0.13  -3.90    -2.0000           6
iter:  19 01:54:18   -23.600522  -0.93  -4.66c   -2.0000           6
iter:  20 01:54:24   -23.600509c -0.65  -3.98    -2.0000           7
iter:  21 01:54:28   -23.599813c -0.28  -4.25c   -2.0000           6
iter:  22 01:54:32   -23.594909c +0.22  -4.04c   -2.0000           7
iter:  23 01:54:35   -23.602447  -1.24  -4.47c   -2.0000           4
iter:  24 01:54:38   -23.602640  -1.04  -4.31c   -2.0000           4
iter:  25 01:54:41   -23.602726c -0.90  -4.01c   -2.0000           5
iter:  26 01:54:46   -23.592074  +0.41  -4.49c   -2.0000           9
iter:  27 01:54:49   -23.603342  -1.33  -3.76    -2.0000           3
iter:  28 01:54:51   -23.603633  -2.52  -3.41    -2.0000           3
iter:  29 01:54:56   -23.603554c -1.37  -4.61c   -2.0000           9
iter:  30 01:55:02   -23.603264c -0.91  -5.07c   -2.0000           9
iter:  31 01:55:07   -23.603654c -1.44  -3.80    -2.0000           8
iter:  32 01:55:12   -23.603841c -2.12  -4.60c   -2.0000           9
iter:  33 01:55:19   -23.602573c -0.56  -4.27c   -2.0000          10
iter:  34 01:55:28   -23.246978  +1.50  -4.96c   -2.0000          16
iter:  35 01:55:35   -23.551239  +0.23  -4.87c   -2.0000          12
iter:  36 01:55:43   -23.566094  +0.56  -3.88    -2.0000          13
iter:  37 01:56:43   -23.294977  +1.88  -1.79    -2.0000         101
iter:  38 01:56:49   -23.621517  +0.56  -1.77    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  39 01:56:56   -23.543881  -0.20  -4.65c   -2.0000           5
iter:  40 01:57:24   -23.494238  +1.48  -2.06    -2.0000          50
MOM has detected variational collapse, occupied orbitals have changed
iter:  41 01:57:33   -23.556205  +0.76  -4.74c   -2.0000           5
iter:  42 01:57:36   -23.575947  +0.68  -4.80c   -2.0000           6
iter:  43 01:57:40   -23.586409  +0.55  -4.45c   -2.0000           6
iter:  44 01:57:44   -23.588156  +0.54  -3.30    -2.0000           5
iter:  45 01:57:47   -23.602221  -0.69  -3.62    -2.0000           6
iter:  46 01:57:49   -23.603118  -1.22  -4.41c   -2.0000           3
iter:  47 01:57:53   -23.603107c -0.94  -3.39    -2.0000           5
iter:  48 01:57:56   -23.601595c -0.30  -4.18c   -2.0000           6
iter:  49 01:58:00   -23.603726c -1.61  -4.75c   -2.0000           6
iter:  50 01:58:03   -23.603859c -2.67  -3.27    -2.0000           4
iter:  51 01:58:05   -23.603864c -1.93  -3.24    -2.0000           4
iter:  52 01:58:07   -23.603867c -1.60  -4.83c   -2.0000           3
iter:  53 01:58:11   -23.601895c -0.31  -4.12c   -2.0000           5
iter:  54 01:58:14   -23.603967c -2.00  -4.31c   -2.0000           5
iter:  55 01:58:15   -23.604023c -3.28  -4.15c   -2.0000           1
iter:  56 01:58:18   -23.603979c -2.14  -2.97    -2.0000           4
iter:  57 01:58:21   -23.604037c -2.38  -4.80c   -2.0000           5
iter:  58 01:58:24   -23.604060c -2.94  -4.39c   -2.0000           5
iter:  59 01:58:26   -23.604071c -3.69  -4.35c   -2.0000           2
iter:  60 01:58:29   -23.603831c -1.24  -3.94    -2.0000           5
iter:  61 01:58:32   -23.604085c -2.82  -3.89    -2.0000           4
iter:  62 01:58:33   -23.604099c -4.02  -4.09c   -2.0000           2
iter:  63 01:58:37   -23.604019c -1.91  -4.72c   -2.0000           6
iter:  64 01:58:40   -23.604099c -3.54  -4.25c   -2.0000           5
iter:  65 01:58:41   -23.604106c -3.81  -4.44c   -2.0000           1
iter:  66 01:58:45   -23.603886c -1.46  -3.88    -2.0000           6
iter:  67 01:58:49   -23.604108c -4.19  -4.75c   -2.0000           6
iter:  68 01:58:51   -23.604111c -3.43  -4.52c   -2.0000           4
iter:  69 01:58:53   -23.604114c -4.89  -4.60c   -2.0000           2
iter:  70 01:58:57   -23.604111c -2.80  -4.52c   -2.0000           6
iter:  71 01:58:58   -23.604105c -2.20  -4.10c   -2.0000           2
iter:  72 01:59:04   -23.604071c -1.88  -4.61c   -2.0000           7
iter:  73 01:59:05   -23.604126c -2.68  -4.20c   -2.0000           2
iter:  74 01:59:08   -23.604079c -2.14  -4.05c   -2.0000           5
iter:  75 01:59:12   -23.604136c -3.21  -4.52c   -2.0000           5
iter:  76 01:59:13   -23.604141c -4.77  -4.55c   -2.0000           1
iter:  77 01:59:16   -23.604058c -1.92  -4.38c   -2.0000           6
iter:  78 01:59:20   -23.604141c -3.69  -4.78c   -2.0000           6
iter:  79 01:59:21   -23.604145c -4.26  -4.76c   -2.0000           1
iter:  80 01:59:24   -23.604059c -2.24  -4.49c   -2.0000           5
iter:  81 01:59:28   -23.604146c -4.55  -3.94    -2.0000           5
iter:  82 01:59:29   -23.604148c -4.86  -4.84c   -2.0000           1
iter:  83 01:59:32   -23.604068c -2.03  -4.48c   -2.0000           6
iter:  84 01:59:36   -23.604148c -4.44  -4.38c   -2.0000           5
iter:  85 01:59:37   -23.604149c -3.83  -4.83c   -2.0000           1
iter:  86 01:59:40   -23.604082c -2.57  -4.41c   -2.0000           5
iter:  87 01:59:42   -23.604149c -5.26  -3.49    -2.0000           4
iter:  88 01:59:43   -23.604150c -5.42  -4.92c   -2.0000           1
iter:  89 01:59:47   -23.604090c -2.31  -4.59c   -2.0000           6
iter:  90 01:59:50   -23.604149c -4.77  -3.41    -2.0000           4
iter:  91 01:59:51   -23.604150c -3.77  -4.88c   -2.0000           1
iter:  92 01:59:54   -23.604101c -3.17  -4.30c   -2.0000           5
iter:  93 01:59:58   -23.604150c -5.13  -4.22c   -2.0000           6
iter:  94 01:59:59   -23.604151c -5.48  -4.93c   -2.0000           1
iter:  95 02:00:03   -23.604086c -2.72  -4.15c   -2.0000           5
iter:  96 02:00:06   -23.604150c -4.69  -4.30c   -2.0000           5
iter:  97 02:00:07   -23.604151c -3.92  -4.83c   -2.0000           1
iter:  98 02:00:10   -23.604051c -2.54  -4.15c   -2.0000           5
iter:  99 02:00:14   -23.604151c -5.25  -3.33    -2.0000           6
iter: 100 02:00:15   -23.604152c -5.33  -4.89c   -2.0000           1
iter: 101 02:00:18   -23.604025c -2.11  -4.00    -2.0000           5
iter: 102 02:00:21   -23.604151c -4.39  -4.90c   -2.0000           6
iter: 103 02:00:22   -23.604150c -3.32  -4.75c   -2.0000           1
iter: 104 02:00:26   -23.604084c -2.64  -4.56c   -2.0000           5
iter: 105 02:00:30   -23.604151c -4.55  -5.08c   -2.0000           6
iter: 106 02:00:31   -23.604152c -5.38  -4.85c   -2.0000           1
iter: 107 02:00:35   -23.603785c -1.30  -4.44c   -2.0000           6
iter: 108 02:00:39   -23.604150c -3.55  -4.74c   -2.0000           6
iter: 109 02:00:40   -23.604145c -2.72  -4.63c   -2.0000           1
iter: 110 02:00:43   -23.604102c -2.13  -4.71c   -2.0000           5
iter: 111 02:00:47   -23.604151c -3.64  -5.03c   -2.0000           6
iter: 112 02:00:48   -23.604153c -5.29  -4.75c   -2.0000           1
iter: 113 02:00:52   -23.603917c -2.10  -4.67c   -2.0000           6
iter: 114 02:00:55   -23.604152c -4.77  -3.91    -2.0000           5
iter: 115 02:00:56   -23.604154c -4.78  -4.62c   -2.0000           1
iter: 116 02:01:00   -23.603533c -1.16  -4.50c   -2.0000           6
iter: 117 02:01:04   -23.604151c -4.34  -4.54c   -2.0000           6
iter: 118 02:01:05   -23.604152c -3.28  -4.61c   -2.0000           1
iter: 119 02:01:09   -23.603993c -2.81  -4.50c   -2.0000           6
iter: 120 02:01:14   -23.604152c -4.76  -5.43c   -2.0000           6
iter: 121 02:01:15   -23.604155c -4.94  -4.60c   -2.0000           1
iter: 122 02:01:18   -23.603239c -0.97  -4.31c   -2.0000           6
iter: 123 02:01:23   -23.604151c -3.75  -4.16c   -2.0000           7
iter: 124 02:01:24   -23.604149c -2.82  -4.21c   -2.0000           2
iter: 125 02:01:28   -23.604117c -3.35  -4.83c   -2.0000           6
iter: 126 02:01:32   -23.604152c -4.90  -4.68c   -2.0000           6
iter: 127 02:01:33   -23.604154c -5.12  -4.68c   -2.0000           1
iter: 128 02:01:37   -23.603634c -1.53  -4.56c   -2.0000           6
iter: 129 02:01:42   -23.604152c -4.04  -4.29c   -2.0000           7
iter: 130 02:01:43   -23.604153c -3.25  -4.61c   -2.0000           1
iter: 131 02:01:46   -23.604067c -2.76  -4.75c   -2.0000           6
iter: 132 02:01:50   -23.604153c -4.66  -4.77c   -2.0000           6
iter: 133 02:01:51   -23.604155c -5.24  -4.70c   -2.0000           1
iter: 134 02:01:56   -23.603655c -1.35  -4.07c   -2.0000           7
iter: 135 02:02:00   -23.604153c -3.96  -4.48c   -2.0000           6
iter: 136 02:02:01   -23.604153c -3.15  -4.59c   -2.0000           1
iter: 137 02:02:04   -23.604046c -2.28  -3.72    -2.0000           5
iter: 138 02:02:08   -23.604153c -4.43  -4.61c   -2.0000           7
iter: 139 02:02:09   -23.604155c -5.09  -4.64c   -2.0000           1
iter: 140 02:02:13   -23.602954c -0.77  -3.65    -2.0000           7
iter: 141 02:02:18   -23.604152c -3.51  -4.25c   -2.0000           7
iter: 142 02:02:19   -23.604149c -2.72  -4.48c   -2.0000           1
iter: 143 02:02:22   -23.604058c -1.95  -5.08c   -2.0000           6
iter: 144 02:02:26   -23.604153c -3.78  -4.48c   -2.0000           6
iter: 145 02:02:27   -23.604156c -5.01  -4.58c   -2.0000           1
iter: 146 02:02:31   -23.603403c -1.21  -4.25c   -2.0000           6
iter: 147 02:02:35   -23.604153c -4.28  -4.36c   -2.0000           7
iter: 148 02:02:37   -23.604156c -3.92  -4.18c   -2.0000           2
iter: 149 02:02:41   -23.603824c -1.21  -4.42c   -2.0000           7
iter: 150 02:02:45   -23.604153c -3.79  -4.58c   -2.0000           6
iter: 151 02:02:50   -23.604144c -2.58  -4.35c   -2.0000           6
iter: 152 02:02:51   -23.604154c -3.68  -5.22c   -2.0000           1
iter: 153 02:02:52   -23.604155c -4.01  -5.22c   -2.0000           1
iter: 154 02:02:57   -23.604122c -3.08  -4.37c   -2.0000           6
iter: 155 02:03:00   -23.604155c -4.97  -4.86c   -2.0000           5
iter: 156 02:03:01   -23.604155c -4.48  -4.97c   -2.0000           1
iter: 157 02:03:05   -23.604074c -3.01  -3.86    -2.0000           6
iter: 158 02:03:09   -23.604155c -5.65  -4.18c   -2.0000           6
iter: 159 02:03:10   -23.604156c -5.76  -5.00c   -2.0000           1
iter: 160 02:03:13   -23.604041c -2.45  -3.84    -2.0000           5
iter: 161 02:03:16   -23.604155c -5.00  -4.29c   -2.0000           6
iter: 162 02:03:17   -23.604156c -4.03  -4.86c   -2.0000           1
iter: 163 02:03:21   -23.604084c -3.20  -3.87    -2.0000           6
iter: 164 02:03:25   -23.604156c -5.36  -4.80c   -2.0000           6
iter: 165 02:03:26   -23.604156c -5.70  -4.94c   -2.0000           1
iter: 166 02:03:29   -23.603963c -1.99  -3.75    -2.0000           5
iter: 167 02:03:33   -23.604156c -4.28  -4.61c   -2.0000           6
iter: 168 02:03:34   -23.604154c -3.33  -4.75c   -2.0000           1
iter: 169 02:03:38   -23.604112c -2.37  -4.17c   -2.0000           6
iter: 170 02:03:41   -23.604156c -4.25  -4.69c   -2.0000           6
iter: 171 02:03:42   -23.604157c -5.57  -4.87c   -2.0000           1
iter: 172 02:03:46   -23.603898c -1.93  -4.51c   -2.0000           6
iter: 173 02:03:50   -23.604156c -4.79  -4.22c   -2.0000           7
iter: 174 02:03:51   -23.604157c -4.50  -4.74c   -2.0000           1
iter: 175 02:03:56   -23.603807c -1.64  -4.66c   -2.0000           6
iter: 176 02:04:01   -23.604156c -5.03  -4.56c   -2.0000           7
iter: 177 02:04:02   -23.604157c -4.31  -4.79c   -2.0000           1
iter: 178 02:04:05   -23.603872c -1.96  -3.26    -2.0000           5
iter: 179 02:04:09   -23.604156c -5.06  -4.15c   -2.0000           7
iter: 180 02:04:10   -23.604157c -4.32  -4.69c   -2.0000           1
iter: 181 02:04:13   -23.603725c -1.56  -4.05c   -2.0000           5
iter: 182 02:04:18   -23.604156c -4.93  -4.33c   -2.0000           7
iter: 183 02:04:19   -23.604157c -4.08  -4.69c   -2.0000           1
iter: 184 02:04:22   -23.603792c -1.87  -2.50    -2.0000           5
iter: 185 02:04:26   -23.604156c -4.87  -4.25c   -2.0000           7
iter: 186 02:04:27   -23.604158c -4.05  -4.59c   -2.0000           1
iter: 187 02:04:30   -23.603569c -1.49  -3.86    -2.0000           5
iter: 188 02:04:35   -23.604156c -4.75  -2.95    -2.0000           7
iter: 189 02:04:36   -23.604158c -3.96  -4.56c   -2.0000           1
iter: 190 02:04:39   -23.603519c -1.49  -3.89    -2.0000           6
iter: 191 02:04:44   -23.604155c -4.37  -3.82    -2.0000           7
iter: 192 02:04:46   -23.604155c -3.40  -4.15c   -2.0000           4
iter: 193 02:04:47   -23.604157c -3.71  -5.05c   -2.0000           1
iter: 194 02:04:48   -23.604156c -3.24  -4.74c   -2.0000           1
iter: 195 02:04:52   -23.604133c -2.78  -4.33c   -2.0000           5
iter: 196 02:04:54   -23.604156c -4.11  -3.48    -2.0000           4
iter: 197 02:04:55   -23.604159c -4.69  -4.58c   -2.0000           1
iter: 198 02:05:00   -23.603495c -1.51  -4.17c   -2.0000           6
iter: 199 02:05:04   -23.604156c -3.87  -3.92    -2.0000           6
iter: 200 02:05:05   -23.604157c -3.24  -4.19c   -2.0000           2
iter: 201 02:05:09   -23.604092c -2.56  -4.37c   -2.0000           6
iter: 202 02:05:12   -23.604157c -5.01  -4.49c   -2.0000           5
iter: 203 02:05:13   -23.604159c -4.58  -4.59c   -2.0000           1
iter: 204 02:05:18   -23.602130c -0.58  -3.90    -2.0000           6
iter: 205 02:05:22   -23.604155c -3.49  -4.17c   -2.0000           7
iter: 206 02:05:26   -23.604142c -2.40  -3.84    -2.0000           6
iter: 207 02:05:27   -23.604157c -3.41  -4.89c   -2.0000           1
iter: 208 02:05:28   -23.604156c -3.09  -4.68c   -2.0000           1
iter: 209 02:05:31   -23.604040c -2.41  -4.60c   -2.0000           6
iter: 210 02:05:35   -23.604156c -4.23  -4.64c   -2.0000           6
iter: 211 02:05:37   -23.604159c -4.46  -4.22c   -2.0000           2
iter: 212 02:05:40   -23.604017c -2.13  -1.89    -2.0000           6
iter: 213 02:05:45   -23.604155c -3.59  -4.58c   -2.0000           7
iter: 214 02:05:48   -23.604143c -2.55  -5.11c   -2.0000           6
iter: 215 02:05:49   -23.604157c -3.65  -4.85c   -2.0000           1
iter: 216 02:05:51   -23.604156c -3.32  -4.23c   -2.0000           2
iter: 217 02:05:55   -23.604143c -2.77  -4.61c   -2.0000           7
iter: 218 02:05:58   -23.604157c -4.83  -4.84c   -2.0000           5
iter: 219 02:06:00   -23.604155c -2.99  -4.26c   -2.0000           2
iter: 220 02:06:04   -23.604106c -3.18  -4.72c   -2.0000           6
iter: 221 02:06:08   -23.604158c -4.81  -4.12c   -2.0000           6
iter: 222 02:06:09   -23.604159c -5.29  -4.36c   -2.0000           2
iter: 223 02:06:13   -23.603754c -1.23  -3.88    -2.0000           6
iter: 224 02:06:17   -23.604152c -3.02  -5.04c   -2.0000           7
iter: 225 02:06:21   -23.604102c -1.98  -5.13c   -2.0000           6
iter: 226 02:06:24   -23.604158c -4.49  -4.97c   -2.0000           5
iter: 227 02:06:26   -23.604159c -6.24c -5.63c   -2.0000           1

Occupied states converged after 809 e/g evaluations
Unoccupied states are not converged.

Converged after 227 iterations.

Dipole moment: (-0.000656, 0.000000, -0.000000) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.169382)
   1 C  ( 0.000000,  0.000000, -0.169377)
   2 H  ( 0.000000,  0.000000,  0.002004)
   3 H  ( 0.000000,  0.000000,  0.002004)
   4 H  ( 0.000000,  0.000000,  0.002004)
   5 H  ( 0.000000,  0.000000,  0.002004)

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

Kinetic:        +32.147989
Potential:      -32.597746
External:        +0.000000
XC:             -23.242986
Entropy (-ST):   +0.000000
Local:           +0.088585
SIC:             +0.000000
--------------------------
Free energy:    -23.604159
Extrapolated:   -23.604159

Spin contamination: 0.020254 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -23.50921    1.00000    -24.40311    1.00000
    1    -18.20554    1.00000    -18.68142    1.00000
    2    -15.70709    1.00000    -15.97475    1.00000
    3    -14.62315    1.00000    -14.92102    1.00000
    4    -12.45165    1.00000    -12.62229    1.00000
    5    -10.56749    0.00000    -12.57531    1.00000
    6     -4.47908    0.00000     -6.12582    0.00000
    7     -1.65114    0.00000     -2.32230    0.00000
    8     -1.08256    0.00000     -1.59930    0.00000
    9     -0.75862    0.00000     -1.56524    0.00000
   10      0.30449    0.00000     -1.12894    1.00000
   11      0.54662    0.00000     -0.74349    0.00000
   12      0.86691    0.00000     -0.02853    0.00000
   13      1.23124    0.00000      0.49467    0.00000
   14      1.57944    0.00000      0.67771    0.00000
   15      2.77800    0.00000      0.86253    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.023     0.023   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.493     0.001   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.036     0.036   0.0% |
 Hartree integrate/restrict:                 0.018     0.018   0.0% |
 Poisson:                                    0.107     0.003   0.0% |
  Communicate from 1D:                       0.025     0.025   0.0% |
  Communicate from 2D:                       0.018     0.018   0.0% |
  Communicate to 1D:                         0.020     0.020   0.0% |
  Communicate to 2D:                         0.024     0.024   0.0% |
  FFT 1D:                                    0.008     0.008   0.0% |
  FFT 2D:                                    0.010     0.010   0.0% |
 XC 3D grid:                                 0.328     0.328   0.0% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 805.616     0.871   0.1% |
 Apply hamiltonian:                          0.038     0.038   0.0% |
 Density:                                    0.024     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.020     0.020   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.003     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 804.090    16.452   2.0% ||
  Get Search Direction:                     69.838    69.838   8.6% |--|
  Inner loop:                              713.178    31.031   3.8% |-|
   Energy and gradients:                    64.107     5.152   0.6% |
    Unitary gradients:                      10.685    10.685   1.3% ||
    e/g grid calculations:                  48.269     4.479   0.5% |
     Apply hamiltonian:                     43.790    43.790   5.4% |-|
   Unitary matrix:                           0.570     0.570   0.1% |
   Update Kohn-Sham energy:                617.470     0.059   0.0% |
    Density:                                31.976     0.029   0.0% |
     Atomic density matrices:                3.266     3.266   0.4% |
     Mix:                                   24.030    24.030   2.9% ||
     Multipole moments:                      0.477     0.477   0.1% |
     Pseudo density:                         4.173     4.148   0.5% |
      Symmetrize density:                    0.025     0.025   0.0% |
    Hamiltonian:                           585.436     1.533   0.2% |
     Atomic:                                 0.262     0.258   0.0% |
      XC Correction:                         0.004     0.004   0.0% |
     Calculate atomic Hamiltonians:          0.422     0.422   0.1% |
     Communicate:                           45.262    45.262   5.6% |-|
     Hartree integrate/restrict:            21.302    21.302   2.6% ||
     New Kinetic Energy:                    15.856    15.856   1.9% ||
     Poisson:                              120.932     3.919   0.5% |
      Communicate from 1D:                  25.252    25.252   3.1% ||
      Communicate from 2D:                  23.232    23.232   2.9% ||
      Communicate to 1D:                    20.378    20.378   2.5% ||
      Communicate to 2D:                    26.477    26.477   3.3% ||
      FFT 1D:                                9.418     9.418   1.2% |
      FFT 2D:                               12.255    12.255   1.5% ||
     XC 3D grid:                           377.393   377.393  46.3% |------------------|
     vbar:                                   2.473     2.473   0.3% |
  Orthonormalize:                            4.622     0.092   0.0% |
   calc_s_matrix:                            0.739     0.739   0.1% |
   inverse-cholesky:                         0.715     0.715   0.1% |
   projections:                              0.064     0.064   0.0% |
   rotate_psi_s:                             3.012     3.012   0.4% |
 Hamiltonian:                                0.457     0.001   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.000     0.000   0.0% |
  Communicate:                               0.036     0.036   0.0% |
  Hartree integrate/restrict:                0.017     0.017   0.0% |
  New Kinetic Energy:                        0.012     0.012   0.0% |
  Poisson:                                   0.092     0.003   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.017     0.017   0.0% |
   Communicate to 1D:                        0.016     0.016   0.0% |
   Communicate to 2D:                        0.020     0.020   0.0% |
   FFT 1D:                                   0.007     0.007   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.296     0.296   0.0% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.021     0.000   0.0% |
  Orthonormalize:                            0.021     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.005     0.005   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.013     0.013   0.0% |
 Subspace diag:                              0.114     0.000   0.0% |
  calc_h_matrix:                             0.081     0.012   0.0% |
   Apply hamiltonian:                        0.069     0.069   0.0% |
  diagonalize:                               0.006     0.006   0.0% |
  rotate_psi:                                0.027     0.027   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       8.503     8.503   1.0% |
-------------------------------------------------------------------
Total:                                               814.636 100.0%

Memory usage: 726.94 MiB
Date: Sun Oct 22 02:06:28 2023
