
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.6.2b1
 |___|_|             

User:   aes38@compute-40
Date:   Sat Aug 19 17:15:08 2023
Arch:   x86_64
Pid:    732528
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/fd/thirdext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
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: 16
OpenMP: False
OMP_NUM_THREADS: 1

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

Initialize ...

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

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

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

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

Occupation numbers: # Uniform distribution of occupation numbers 

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 329.35 MiB
  Calculator: 173.54 MiB
    Density: 45.85 MiB
      Arrays: 45.54 MiB
      Localized functions: 0.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.86 MiB
      Arrays: 33.83 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 93.83 MiB
      Arrays psit_nG: 81.12 MiB
      Eigensolver: 12.68 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 16
Domain decomposition: 2 x 2 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

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                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: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: True,
                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: 1248.07 MiB
  Calculator: 173.54 MiB
    Density: 45.85 MiB
      Arrays: 45.54 MiB
      Localized functions: 0.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.86 MiB
      Arrays: 33.83 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 93.83 MiB
      Arrays psit_nG: 81.12 MiB
      Eigensolver: 12.68 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 16
Domain decomposition: 2 x 2 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
                         energy  eigst   dens
iter:   1 17:17:38   -23.923445  +0.15  -3.49    -2.0000
iter:   2 17:18:41   -24.277644  -0.67  -5.12c   -2.0000
iter:   3 17:19:34   -24.306752  -1.04  -4.41c   -2.0000
iter:   4 17:20:26   -24.329664  -0.97  -4.32c   -2.0000
iter:   5 17:21:25   -24.316743  +0.22  -4.37c   -2.0000
iter:   6 17:22:11   -24.349578  +0.15  -3.93    -2.0000
iter:   7 17:23:04   -24.355042  +0.20  -3.77    -2.0000
iter:   8 17:23:44   -24.360478  -0.23  -4.16c   -2.0000
iter:   9 17:24:30   -24.362938  -0.81  -4.13c   -2.0000
iter:  10 17:25:11   -24.363843c -1.36  -3.96    -2.0000
iter:  11 17:25:57   -24.362896c -0.53  -4.35c   -2.0000
iter:  12 17:26:38   -24.364133c -1.45  -4.77c   -2.0000
iter:  13 17:27:18   -24.364324c -1.91  -4.21c   -2.0000
iter:  14 17:27:53   -24.364251c -1.34  -3.53    -2.0000
iter:  15 17:28:27   -24.364365c -1.57  -4.65c   -2.0000
iter:  16 17:29:02   -24.364465c -2.13  -3.91    -2.0000
iter:  17 17:29:36   -24.364504c -2.64  -4.76c   -2.0000
iter:  18 17:30:16   -24.364462c -1.82  -5.31c   -2.0000
iter:  19 17:30:39   -24.364526c -2.63  -4.12c   -2.0000
iter:  20 17:31:14   -24.364535c -3.05  -4.10c   -2.0000
iter:  21 17:31:36   -24.364540c -3.83  -4.29c   -2.0000
iter:  22 17:31:58   -24.364526c -2.39  -4.10c   -2.0000
iter:  23 17:32:21   -24.364537c -2.77  -4.28c   -2.0000
iter:  24 17:32:43   -24.364543c -3.43  -4.69c   -2.0000
iter:  25 17:33:05   -24.364544c -3.50  -4.39c   -2.0000
iter:  26 17:33:27   -24.364546c -3.69  -4.34c   -2.0000
iter:  27 17:33:50   -24.364509c -2.06  -4.10c   -2.0000
iter:  28 17:34:12   -24.364547c -4.25  -4.64c   -2.0000
iter:  29 17:34:34   -24.364548c -5.60  -5.34c   -2.0000
iter:  30 17:34:57   -24.364548c -4.32  -4.85c   -2.0000
iter:  31 17:35:19   -24.364547c -3.53  -4.94c   -2.0000
iter:  32 17:35:41   -24.364548c -4.70  -5.57c   -2.0000
iter:  33 17:36:04   -24.364548c -6.10c -5.47c   -2.0000

Occupied states converged after 118 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  17:36:12  -15.441812     3.8e+00
iter:   2  17:36:22  -15.626850     8.2e+00
iter:   3  17:36:32  -15.716927     7.4e+00
iter:   4  17:36:42  -15.747855     1.1e+01
iter:   5  17:36:52  -15.602469     4.1e+02
iter:   6  17:37:02  -15.655532     1.7e+02
iter:   7  17:37:12  -15.678539     9.8e+01
iter:   8  17:37:23  -15.656271     1.6e+02
iter:   9  17:37:33  -15.727921     2.0e+01
iter:  10  17:37:43  -15.705595     1.2e+02
iter:  11  17:37:53  -15.745729     1.0e+01
iter:  12  17:38:03  -15.718921     7.4e+01
iter:  13  17:38:13  -15.588745     3.7e+02
iter:  14  17:38:24  -15.736865     4.9e+00
iter:  15  17:38:34  -15.745523     2.0e+00
iter:  16  17:38:44  -15.749915     1.0e+01
iter:  17  17:38:54  -15.558728     5.5e+02
iter:  18  17:39:04  -15.748894     1.3e+01
iter:  19  17:39:14  -15.753440     2.0e+00
iter:  20  17:39:23  -15.751814     7.7e+00
iter:  21  17:39:33  -15.742734     2.0e+01
iter:  22  17:39:44  -15.712409     9.9e+01
iter:  23  17:39:54  -15.749086     6.9e+00
iter:  24  17:40:03  -15.753012     7.6e-01
iter:  25  17:40:14  -15.753426     1.5e+00
iter:  26  17:40:24  -15.751844     2.2e+00
iter:  27  17:40:34  -15.750927     2.9e+00
iter:  28  17:40:44  -15.745676     1.7e+01
iter:  29  17:40:54  -15.752852     5.7e-01
iter:  30  17:41:04  -15.753457     9.1e-01
iter:  31  17:41:14  -15.752134     4.1e+00
iter:  32  17:41:24  -15.753407     3.1e-01
iter:  33  17:41:35  -15.753412     8.4e-01
iter:  34  17:41:45  -15.752812     2.2e+00
iter:  35  17:41:55  -15.745605     2.0e+01
iter:  36  17:42:05  -15.752883     6.3e-01
iter:  37  17:42:15  -15.753544     7.8e-02
iter:  38  17:42:26  -15.753801     1.1e+00
iter:  39  17:42:36  -15.753830     7.8e-01
iter:  40  17:42:46  -15.743474     2.9e+01
iter:  41  17:42:56  -15.752998     1.1e+00
iter:  42  17:43:06  -15.753584     8.8e-02
iter:  43  17:43:16  -15.752578     3.4e+00
iter:  44  17:43:26  -15.752015     4.4e+00
iter:  45  17:43:36  -15.749614     9.7e+00
iter:  46  17:43:45  -15.744007     1.3e+01
iter:  47  17:43:56  -15.749362     6.8e-01
iter:  48  17:44:06  -15.744687     8.5e+00
iter:  49  17:44:16  -15.735982     1.4e+01
iter:  50  17:44:26  -15.723956     3.8e+01
iter:  51  17:44:36  -15.730477     1.5e+01
iter:  52  17:44:46  -15.737555     7.2e+00
iter:  53  17:44:56  -15.745866     5.2e+00
iter:  54  17:45:07  -15.697850     1.4e+02
iter:  55  17:45:17  -15.748197     1.6e+00
iter:  56  17:45:27  -15.749517     1.2e+00
iter:  57  17:45:37  -15.748127     1.1e+01
iter:  58  17:45:47  -15.750629     5.9e+00
iter:  59  17:45:57  -15.635597     3.1e+02
iter:  60  17:46:07  -15.746576     5.0e+00
iter:  61  17:46:17  -15.745813     1.2e+01
iter:  62  17:46:27  -15.718952     8.2e+01
iter:  63  17:46:37  -15.698637     1.2e+02
iter:  64  17:46:48  -15.707269     8.9e+01
iter:  65  17:46:58  -15.732051     1.3e+01
iter:  66  17:47:08  -15.742142     5.4e+00
iter:  67  17:47:19  -15.748658     3.4e+00
iter:  68  17:47:29  -15.716963     9.8e+01
iter:  69  17:47:39  -15.750941     3.0e+00
iter:  70  17:47:49  -15.752538     2.1e-01
iter:  71  17:47:59  -15.750941     3.8e+00
iter:  72  17:48:09  -15.750095     3.5e+00
iter:  73  17:48:19  -15.637285     3.2e+02
iter:  74  17:48:29  -15.746890     4.3e+00
iter:  75  17:48:39  -15.749886     4.5e-01
iter:  76  17:48:49  -15.748391     9.4e+00
iter:  77  17:48:59  -15.750639     2.7e+00
iter:  78  17:49:09  -15.714487     1.0e+02
iter:  79  17:49:19  -15.749814     9.7e-01
iter:  80  17:49:29  -15.750907     1.4e-01
iter:  81  17:49:39  -15.750639     3.7e+00
iter:  82  17:49:49  -15.751304     1.0e+00
iter:  83  17:49:59  -15.689949     1.8e+02
iter:  84  17:50:09  -15.750526     2.0e+00
iter:  85  17:50:19  -15.751606     7.0e-02
iter:  86  17:50:29  -15.751249     2.2e+00
iter:  87  17:50:39  -15.751482     1.0e+00
iter:  88  17:50:50  -15.748226     7.7e+00
iter:  89  17:51:00  -15.751325     3.1e-02
iter:  90  17:51:09  -15.751474     4.5e-01
iter:  91  17:51:20  -15.751525     4.2e-01
iter:  92  17:51:30  -15.742609     2.6e+01
iter:  93  17:51:40  -15.751470     1.9e-01
iter:  94  17:51:50  -15.751596     4.6e-03
iter:  95  17:52:00  -15.751558     3.1e-01
iter:  96  17:52:10  -15.751497     4.4e-01
iter:  97  17:52:21  -15.751599     7.7e-03
iter:  98  17:52:31  -15.751580     7.7e-02
iter:  99  17:52:41  -15.749697     5.6e+00
iter: 100  17:52:51  -15.751582     5.5e-02
iter: 101  17:53:01  -15.751604     4.4e-03
iter: 102  17:53:11  -15.751549     1.6e-01
iter: 103  17:53:22  -15.751556     1.4e-01
iter: 104  17:53:32  -15.751104     1.5e+00
iter: 105  17:53:42  -15.751624     1.4e-02
iter: 106  17:53:52  -15.751642     3.9e-03
iter: 107  17:54:02  -15.751655     1.3e-02
iter: 108  17:54:12  -15.751390     7.9e-01
iter: 109  17:54:22  -15.751644     3.8e-02
iter: 110  17:54:32  -15.751658     2.6e-03
iter: 111  17:54:42  -15.751642     4.7e-02
iter: 112  17:54:52  -15.751638     5.8e-02
iter: 113  17:55:02  -15.751564     2.8e-01
iter: 114  17:55:12  -15.751660     3.3e-03
iter: 115  17:55:23  -15.751665     9.6e-04
iter: 116  17:55:33  -15.751670     4.8e-03
iter: 117  17:55:43  -15.751665     2.1e-02
iter: 118  17:55:53  -15.751659     2.8e-02
iter: 119  17:56:03  -15.751668     4.0e-04

Unoccupied orbitals converged after 119 iterations

Converged after 33 iterations.

Dipole moment: (-0.000012, 0.000000, 0.000017) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.183722)
   1 C  ( 0.000000,  0.000000, -0.183722)
   2 H  ( 0.000000,  0.000000,  0.003677)
   3 H  ( 0.000000,  0.000000,  0.003719)
   4 H  ( 0.000000,  0.000000,  0.003719)
   5 H  ( 0.000000,  0.000000,  0.003677)

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

Kinetic:        +34.610108
Potential:      -35.190020
External:        +0.000000
XC:             -23.873185
Entropy (-ST):   +0.000000
Local:           +0.088548
SIC:             +0.000000
--------------------------
Free energy:    -24.364548
Extrapolated:   -24.364548

Spin contamination: 0.024030 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -23.01581    1.00000    -23.91755    1.00000
    1    -17.63280    1.00000    -18.14138    1.00000
    2    -15.24150    1.00000    -15.49455    1.00000
    3    -14.04540    1.00000    -14.36871    1.00000
    4    -11.94165    1.00000    -12.13401    1.00000
    5    -10.10808    0.00000    -12.09647    1.00000
    6     -3.97158    0.00000     -5.65262    0.00000
    7     -1.38967    0.00000     -2.05877    0.00000
    8     -0.77281    0.00000     -1.60789    1.00000
    9     -0.49544    0.00000     -1.43451    0.00000
   10      0.05483    0.00000     -0.84344    0.00000
   11      0.30257    0.00000     -0.61841    0.00000
   12      0.52856    0.00000     -0.37476    0.00000
   13      0.56204    0.00000     -0.20544    0.00000
   14      0.60733    0.00000     -0.15794    0.00000
   15      0.66192    0.00000      0.02007    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.184     0.184   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.792     0.007   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:                                0.060     0.060   0.0% |
 Hartree integrate/restrict:                 0.074     0.074   0.0% |
 Poisson:                                    0.441     0.023   0.0% |
  Communicate from 1D:                       0.076     0.076   0.0% |
  Communicate from 2D:                       0.061     0.061   0.0% |
  Communicate to 1D:                         0.051     0.051   0.0% |
  Communicate to 2D:                         0.096     0.096   0.0% |
  FFT 1D:                                    0.061     0.061   0.0% |
  FFT 2D:                                    0.074     0.074   0.0% |
 XC 3D grid:                                 1.190     1.190   0.0% |
 vbar:                                       0.018     0.018   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                                2450.739     3.833   0.2% |
 Apply hamiltonian:                          1.247     1.247   0.1% |
 Direct Minimisation step:                2439.252   156.798   6.3% |--|
  Get Search Direction:                   1377.496  1377.496  55.8% |---------------------|
  Gradient unoccupied orbitals:            175.396    48.340   2.0% ||
   Apply hamiltonian:                      100.213   100.213   4.1% |-|
   Orthonormalize:                          26.843     0.067   0.0% |
    calc_s_matrix:                           4.480     4.480   0.2% |
    inverse-cholesky:                       10.683    10.683   0.4% |
    projections:                             0.031     0.031   0.0% |
    rotate_psi_s:                           11.582    11.582   0.5% |
  Inner loop:                              720.485    32.878   1.3% ||
   Energy and gradients:                   188.715     3.519   0.1% |
    Unitary gradients:                      24.118    24.118   1.0% |
    e/g grid calculations:                 161.078     4.166   0.2% |
     Apply hamiltonian:                    156.912   156.912   6.4% |--|
   Unitary matrix:                           0.067     0.067   0.0% |
   Update Kohn-Sham energy:                498.825     0.006   0.0% |
    Density:                                41.356     0.004   0.0% |
     Atomic density matrices:                9.589     9.589   0.4% |
     Mix:                                   26.227    26.227   1.1% |
     Multipole moments:                      1.864     1.864   0.1% |
     Pseudo density:                         3.673     3.670   0.1% |
      Symmetrize density:                    0.003     0.003   0.0% |
    Hamiltonian:                           457.463     0.341   0.0% |
     Atomic:                                 0.029     0.028   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.090     0.090   0.0% |
     Communicate:                           16.161    16.161   0.7% |
     Hartree integrate/restrict:            15.111    15.111   0.6% |
     New Kinetic Energy:                    62.796    62.796   2.5% ||
     Poisson:                               74.981     3.736   0.2% |
      Communicate from 1D:                  13.042    13.042   0.5% |
      Communicate from 2D:                  14.683    14.683   0.6% |
      Communicate to 1D:                    10.957    10.957   0.4% |
      Communicate to 2D:                    16.131    16.131   0.7% |
      FFT 1D:                                6.508     6.508   0.3% |
      FFT 2D:                                9.924     9.924   0.4% |
     XC 3D grid:                           286.971   286.971  11.6% |----|
     vbar:                                   0.983     0.983   0.0% |
  Orthonormalize:                            9.077     0.014   0.0% |
   calc_s_matrix:                            1.331     1.331   0.1% |
   inverse-cholesky:                         4.255     4.255   0.2% |
   projections:                              0.006     0.006   0.0% |
   rotate_psi_s:                             3.471     3.471   0.1% |
 Inner loop:                                 6.267     0.562   0.0% |
  Energy and gradients:                      1.544     0.026   0.0% |
   Unitary gradients:                        0.230     0.230   0.0% |
   e/g grid calculations:                    1.288     0.033   0.0% |
    Apply hamiltonian:                       1.255     1.255   0.1% |
  Unitary matrix:                            0.014     0.014   0.0% |
  Update Kohn-Sham energy:                   4.147     0.000   0.0% |
   Density:                                  0.350     0.000   0.0% |
    Atomic density matrices:                 0.081     0.081   0.0% |
    Mix:                                     0.223     0.223   0.0% |
    Multipole moments:                       0.014     0.014   0.0% |
    Pseudo density:                          0.032     0.032   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              3.797     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:                             0.134     0.134   0.0% |
    Hartree integrate/restrict:              0.103     0.103   0.0% |
    New Kinetic Energy:                      0.530     0.530   0.0% |
    Poisson:                                 0.623     0.051   0.0% |
     Communicate from 1D:                    0.143     0.143   0.0% |
     Communicate from 2D:                    0.077     0.077   0.0% |
     Communicate to 1D:                      0.079     0.079   0.0% |
     Communicate to 2D:                      0.160     0.160   0.0% |
     FFT 1D:                                 0.058     0.058   0.0% |
     FFT 2D:                                 0.054     0.054   0.0% |
    XC 3D grid:                              2.396     2.396   0.1% |
    vbar:                                    0.008     0.008   0.0% |
 Orthonormalize:                             0.140     0.000   0.0% |
  Orthonormalize:                            0.140     0.000   0.0% |
   calc_s_matrix:                            0.028     0.028   0.0% |
   inverse-cholesky:                         0.014     0.014   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.097     0.097   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      17.018    17.018   0.7% |
-------------------------------------------------------------------
Total:                                              2469.735 100.0%

Memory usage: 2.89 GiB
Date: Sat Aug 19 17:56:17 2023
