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

User:   aes38@compute-33
Date:   Sat Aug 19 17:10:22 2023
Arch:   x86_64
Pid:    550521
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/fd/sixthext
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: 329.70 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: 1250.05 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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 |            |                                                |  
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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 17:11:01   -23.195738  +0.16  -5.24c   +0.0000
iter:   2 17:11:26   -23.584897  -0.64  -5.21c   +0.0000
iter:   3 17:11:42   -23.639180  -0.88  -5.10c   +0.0000
iter:   4 17:12:04   -23.725776  -0.41  -5.42c   +0.0000
iter:   5 17:12:21   -23.664521  +0.87  -4.67c   +0.0000
iter:   6 17:12:48   -23.865075  +0.68  -4.64c   +0.0000
iter:   7 17:13:40   -23.863834  +1.29  -4.64c   +0.0000
iter:   8 17:14:37   -23.863912c +1.35  -5.14c   +0.0000
iter:   9 17:15:31   -23.954928  +0.14  -5.03c   +0.0000
iter:  10 17:16:32   -23.960836  -0.14  -5.20c   +0.0000
iter:  11 17:17:25   -23.958829c +0.26  -4.76c   +0.0000
iter:  12 17:18:26   -23.950763  +0.67  -4.93c   +0.0000
iter:  13 17:19:18   -23.803346  +1.59  -4.79c   +0.0000
iter:  14 17:20:11   -23.971980  -0.84  -4.62c   +0.0000
iter:  15 17:20:57   -23.972840  -2.25  -5.15c   +0.0000
iter:  16 17:22:00   -23.971768c -0.34  -5.19c   +0.0000
iter:  17 17:22:53   -23.972903c -0.59  -4.91c   +0.0000
iter:  18 17:23:46   -23.972553c -0.44  -4.89c   +0.0000
iter:  19 17:24:33   -23.973977c -1.01  -5.14c   +0.0000
iter:  20 17:25:20   -23.974379c -1.59  -5.08c   +0.0000
iter:  21 17:26:30   -23.974454c -1.56  -5.47c   +0.0000
iter:  22 17:27:15   -23.973696c -0.68  -4.32c   -0.0000
iter:  23 17:28:01   -23.974575c -2.15  -4.58c   +0.0000
iter:  24 17:28:31   -23.974613c -3.13  -4.10c   +0.0000
iter:  25 17:29:16   -23.974609c -2.43  -4.75c   -0.0000
iter:  26 17:30:18   -23.974525c -1.57  -4.51c   -0.0000
iter:  27 17:30:48   -23.974632c -3.45  -4.41c   -0.0000
iter:  28 17:31:19   -23.974634c -3.93  -4.64c   -0.0000
iter:  29 17:31:49   -23.974633c -3.42  -4.47c   -0.0000
iter:  30 17:32:19   -23.974621c -2.45  -4.20c   -0.0000
iter:  31 17:32:49   -23.974635c -3.86  -4.78c   -0.0000
iter:  32 17:33:18   -23.974636c -4.86  -4.97c   -0.0000
iter:  33 17:33:50   -23.974636c -4.30  -4.93c   -0.0000
iter:  34 17:34:21   -23.974634c -3.27  -4.73c   -0.0000
iter:  35 17:34:51   -23.974636c -5.27  -5.42c   -0.0000
iter:  36 17:35:22   -23.974636c -5.68  -5.72c   -0.0000
iter:  37 17:35:53   -23.974636c -4.90  -5.28c   -0.0000
iter:  38 17:36:25   -23.974636c -3.96  -4.99c   -0.0000
iter:  39 17:36:55   -23.974636c -4.64  -5.21c   -0.0000
iter:  40 17:38:04   -23.974636c -5.16  -3.02    -0.0000
iter:  41 17:38:34   -23.974636c -4.37  -5.14c   -0.0000
iter:  42 17:39:36   -23.974634c -3.31  -4.18c   -0.0000
iter:  43 17:40:07   -23.974634c -3.27  -4.60c   -0.0000
iter:  44 17:41:09   -23.974636c -4.66  -5.09c   -0.0000
iter:  45 17:41:41   -23.974636c -4.53  -5.02c   -0.0000
iter:  46 17:42:56   -23.974635c -3.91  -4.82c   -0.0000
iter:  47 17:43:49   -23.974636c -4.04  -5.11c   -0.0000
iter:  48 17:44:20   -23.974632c -3.01  -4.78c   -0.0000
iter:  49 17:44:52   -23.974636c -5.13  -5.11c   -0.0000
iter:  50 17:45:23   -23.974636c -6.30c -5.59c   -0.0000

Occupied states converged after 163 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  17:45:34  -16.369383     4.8e+00
iter:   2  17:45:47  -16.572374     1.2e+01
iter:   3  17:46:00  -16.657435     8.0e+01
iter:   4  17:46:15  -16.658033     2.5e+02
iter:   5  17:46:30  -14.822740     5.8e+03
iter:   6  17:46:44  -15.266968     4.4e+03
iter:   7  17:46:59  -16.492340     7.1e+02
iter:   8  17:47:14  -16.717792     3.2e+01
iter:   9  17:47:27  -16.139096     1.8e+03
iter:  10  17:47:42  -16.628262     3.5e+02
iter:  11  17:47:55  -16.598172     4.3e+02
iter:  12  17:48:09  -16.694729     1.5e+02
iter:  13  17:48:23  -16.526403     6.4e+02
iter:  14  17:48:38  -16.341818     1.2e+03
iter:  15  17:48:53  -16.698512     1.2e+02
iter:  16  17:49:08  -16.705875     1.2e+02
iter:  17  17:49:22  -15.600970     3.2e+03
iter:  18  17:49:36  -16.717193     8.0e+01
iter:  19  17:49:51  -16.746287     2.9e+00
iter:  20  17:50:05  -16.745442     5.3e+00
iter:  21  17:50:19  -16.534613     6.0e+02
iter:  22  17:50:33  -15.735054     3.0e+03
iter:  23  17:50:47  -16.692437     1.5e+02
iter:  24  17:51:01  -16.562635     5.5e+02
iter:  25  17:51:16  -16.476825     8.0e+02
iter:  26  17:51:31  -16.586991     4.4e+02
iter:  27  17:51:45  -16.441751     8.6e+02
iter:  28  17:51:59  -16.713186     6.6e+01
iter:  29  17:52:13  -16.731632     1.1e+01
iter:  30  17:52:27  -16.672184     1.8e+02
iter:  31  17:52:42  -16.660546     2.0e+02
iter:  32  17:52:57  -16.592459     2.4e+02
iter:  33  17:53:11  -16.718380     2.4e+01
iter:  34  17:53:25  -16.724381     8.5e+00
iter:  35  17:53:40  -16.716745     3.0e+01
iter:  36  17:53:54  -16.713673     3.1e+01
iter:  37  17:54:08  -16.554668     4.8e+02
iter:  38  17:54:22  -16.716678     1.6e+01
iter:  39  17:54:37  -16.722893     1.7e+00
iter:  40  17:54:51  -16.713941     2.7e+01
iter:  41  17:55:06  -16.716630     1.4e+01
iter:  42  17:55:21  -16.614154     2.9e+02
iter:  43  17:55:35  -16.710062     3.0e+01
iter:  44  17:55:49  -16.716734     1.5e+01
iter:  45  17:56:04  -16.717820     1.1e+01
iter:  46  17:56:18  -16.686896     9.3e+01
iter:  47  17:56:32  -16.717542     9.4e+00
iter:  48  17:56:47  -16.720811     2.9e-01
iter:  49  17:57:01  -16.719286     3.1e+00
iter:  50  17:57:14  -16.712706     2.2e+01
iter:  51  17:57:29  -16.714754     1.5e+01
iter:  52  17:57:43  -16.720014     3.0e-02
iter:  53  17:57:58  -16.719247     2.6e+00
iter:  54  17:58:11  -16.719351     2.3e+00
iter:  55  17:58:26  -16.689991     8.6e+01
iter:  56  17:58:40  -16.719704     9.5e-01
iter:  57  17:58:54  -16.720034     4.9e-02
iter:  58  17:59:08  -16.717861     5.3e+00
iter:  59  17:59:21  -16.714488     1.3e+01
iter:  60  17:59:33  -16.687426     8.4e+01
iter:  61  17:59:49  -16.709802     9.0e+00
iter:  62  18:00:02  -16.697055     3.5e+01
iter:  63  18:00:16  -16.657099     1.4e+02
iter:  64  18:00:31  -16.573182     3.9e+02
iter:  65  18:00:44  -16.541312     4.8e+02
iter:  66  18:00:58  -16.332312     1.1e+03
iter:  67  18:01:11  -16.669485     8.9e+01
iter:  68  18:01:25  -16.684812     1.4e+01
iter:  69  18:01:39  -16.666589     1.1e+02
iter:  70  18:01:53  -15.987145     2.1e+03
iter:  71  18:02:07  -16.691803     4.1e+00
iter:  72  18:02:21  -16.657655     1.3e+02
iter:  73  18:02:34  -16.549772     4.7e+02
iter:  74  18:02:47  -16.649246     1.3e+02
iter:  75  18:03:01  -16.429535     7.8e+02
iter:  76  18:03:16  -16.693995     1.9e+01
iter:  77  18:03:29  -16.692213     3.2e+01
iter:  78  18:03:43  -16.627053     2.2e+02
iter:  79  18:03:56  -16.676624     6.2e+01
iter:  80  18:04:09  -16.698218     6.3e+00
iter:  81  18:04:23  -16.684462     4.3e+01
iter:  82  18:04:36  -16.687608     2.7e+01
iter:  83  18:04:50  -16.691955     2.5e+01
iter:  84  18:05:04  -16.653310     1.4e+02
iter:  85  18:05:17  -16.696753     9.4e+00
iter:  86  18:05:31  -16.682197     5.9e+01
iter:  87  18:05:45  -16.678494     6.3e+01
iter:  88  18:05:58  -16.560823     3.9e+02
iter:  89  18:06:12  -16.691641     1.5e+01
iter:  90  18:06:25  -16.697359     3.4e+00
iter:  91  18:06:39  -16.687966     3.2e+01
iter:  92  18:06:52  -16.685407     3.4e+01
iter:  93  18:07:06  -16.396257     8.8e+02
iter:  94  18:07:19  -16.682570     2.6e+01
iter:  95  18:07:32  -16.691964     2.4e+00
iter:  96  18:07:45  -16.660553     9.4e+01
iter:  97  18:07:59  -16.605239     2.3e+02
iter:  98  18:08:13  -16.542528     3.5e+02
iter:  99  18:08:27  -16.546423     2.5e+02
iter: 100  18:08:40  -16.622217     1.2e+01
iter: 101  18:08:54  -16.615905     6.1e+01
iter: 102  18:09:08  -16.308145     9.9e+02
iter: 103  18:09:21  -16.541824     2.0e+02
iter: 104  18:09:34  -16.621542     2.1e+01
iter: 105  18:09:49  -16.636924     1.0e+00
iter: 106  18:10:02  -16.422138     5.9e+02
iter: 107  18:10:16  -16.522113     2.7e+02
iter: 108  18:10:30  -16.584011     6.2e+01
iter: 109  18:10:43  -16.592455     3.9e+01
iter: 110  18:10:53  -16.590471     2.4e+01
iter: 111  18:11:02  -16.509286     2.4e+02
iter: 112  18:11:12  -16.593104     1.2e+01
iter: 113  18:11:22  -16.597234     2.0e+00
iter: 114  18:11:32  -16.590346     1.9e+01
iter: 115  18:11:42  -16.582963     3.6e+01
iter: 116  18:11:51  -16.433710     4.7e+02
iter: 117  18:12:01  -16.592969     2.3e+00
iter: 118  18:12:10  -16.594157     1.6e-01
iter: 119  18:12:20  -16.591842     7.6e+00
iter: 120  18:12:30  -16.586127     2.2e+01
iter: 121  18:12:39  -16.592576     9.5e-01
iter: 122  18:12:49  -16.592291     4.6e-01
iter: 123  18:12:59  -16.584876     1.9e+01
iter: 124  18:13:09  -16.590051     1.3e+00
iter: 125  18:13:18  -16.590230     8.8e-01
iter: 126  18:13:28  -16.587188     9.0e+00
iter: 127  18:13:38  -16.587463     8.4e+00
iter: 128  18:13:48  -16.589460     2.7e+00
iter: 129  18:13:58  -16.589388     2.0e+00
iter: 130  18:14:08  -16.587259     8.1e+00
iter: 131  18:14:18  -16.588912     3.3e+00
iter: 132  18:14:28  -16.589586     3.7e-01
iter: 133  18:14:37  -16.587831     4.9e+00
iter: 134  18:14:47  -16.588722     1.9e+00
iter: 135  18:14:57  -16.589098     8.0e-02
iter: 136  18:15:07  -16.588393     2.2e+00
iter: 137  18:15:17  -16.588905     6.7e-01
iter: 138  18:15:27  -16.589097     2.1e-01
iter: 139  18:15:37  -16.587929     3.6e+00
iter: 140  18:15:47  -16.588967     5.7e-01
iter: 141  18:15:57  -16.589130     7.6e-02
iter: 142  18:16:06  -16.589071     1.5e-01
iter: 143  18:16:16  -16.588478     1.8e+00
iter: 144  18:16:26  -16.588817     6.0e-01
iter: 145  18:16:36  -16.589054     2.5e-02
iter: 146  18:16:45  -16.589092     1.2e-02
iter: 147  18:16:55  -16.589080     2.8e-01
iter: 148  18:17:05  -16.588483     2.1e+00
iter: 149  18:17:15  -16.589168     6.7e-02
iter: 150  18:17:24  -16.589180     1.8e-03
iter: 151  18:17:35  -16.589131     6.2e-02
iter: 152  18:17:45  -16.589100     5.7e-02
iter: 153  18:17:54  -16.588529     1.6e+00
iter: 154  18:18:05  -16.589056     1.9e-02
iter: 155  18:18:14  -16.589067     1.1e-03
iter: 156  18:18:24  -16.589063     2.7e-02
iter: 157  18:18:34  -16.589065     1.1e-02
iter: 158  18:18:45  -16.588915     4.1e-01
iter: 159  18:18:55  -16.589051     5.2e-04
iter: 160  18:19:05  -16.589048     5.1e-04
iter: 161  18:19:15  -16.589015     2.1e-02
iter: 162  18:19:27  -16.588988     4.0e-02
iter: 163  18:19:41  -16.589005     1.2e-03
iter: 164  18:19:54  -16.589005     6.1e-05

Unoccupied orbitals converged after 164 iterations

Converged after 50 iterations.

Dipole moment: (-0.000044, -0.000000, 0.000001) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.164003)
   1 C  ( 0.000000,  0.000000, -0.164003)
   2 H  ( 0.000000,  0.000000,  0.005018)
   3 H  ( 0.000000,  0.000000,  0.005018)
   4 H  ( 0.000000,  0.000000,  0.005018)
   5 H  ( 0.000000,  0.000000,  0.005018)

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

Kinetic:        +31.196032
Potential:      -32.277293
External:        +0.000000
XC:             -22.981835
Entropy (-ST):   +0.000000
Local:           +0.088460
SIC:             +0.000000
--------------------------
Free energy:    -23.974636
Extrapolated:   -23.974636

Spin contamination: 0.977332 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -23.61704    1.00000    -24.44534    1.00000
    1    -18.38975    1.00000    -18.80052    1.00000
    2    -15.89523    1.00000    -16.08785    1.00000
    3    -14.78224    1.00000    -15.02620    1.00000
    4    -12.66907    1.00000    -12.76714    1.00000
    5    -10.62477    0.00000    -12.50832    1.00000
    6     -4.58322    0.00000     -6.12448    0.00000
    7     -2.28936    0.00000     -1.96469    0.00000
    8     -1.58083    0.00000     -1.30206    0.00000
    9     -1.46828    1.00000     -1.11689    0.00000
   10     -1.42702    0.00000     -0.33644    0.00000
   11     -0.81936    0.00000     -0.10429    0.00000
   12     -0.52311    0.00000      0.20252    0.00000
   13     -0.34360    0.00000      0.36504    0.00000
   14     -0.33300    0.00000      0.45642    0.00000
   15     -0.20610    0.00000      0.50457    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.077     0.077   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.186     0.005   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:                 0.048     0.048   0.0% |
 Poisson:                                    0.233     0.015   0.0% |
  Communicate from 1D:                       0.038     0.038   0.0% |
  Communicate from 2D:                       0.039     0.039   0.0% |
  Communicate to 1D:                         0.038     0.038   0.0% |
  Communicate to 2D:                         0.040     0.040   0.0% |
  FFT 1D:                                    0.024     0.024   0.0% |
  FFT 2D:                                    0.039     0.039   0.0% |
 XC 3D grid:                                 0.854     0.854   0.0% |
 vbar:                                       0.010     0.010   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                4172.321     6.075   0.1% |
 Apply hamiltonian:                          1.647     1.647   0.0% |
 Direct Minimisation step:                4156.323   276.407   6.6% |--|
  Get Search Direction:                   2487.366  2487.366  59.4% |-----------------------|
  Gradient unoccupied orbitals:            286.591    70.961   1.7% ||
   Apply hamiltonian:                      174.227   174.227   4.2% |-|
   Orthonormalize:                          41.403     0.096   0.0% |
    calc_s_matrix:                           7.733     7.733   0.2% |
    inverse-cholesky:                       14.768    14.768   0.4% |
    projections:                             0.050     0.050   0.0% |
    rotate_psi_s:                           18.757    18.757   0.4% |
  Inner loop:                             1092.878    59.675   1.4% ||
   Energy and gradients:                   292.711     4.902   0.1% |
    Unitary gradients:                      33.198    33.198   0.8% |
    e/g grid calculations:                 254.611     7.126   0.2% |
     Apply hamiltonian:                    247.485   247.485   5.9% |-|
   Unitary matrix:                           0.179     0.179   0.0% |
   Update Kohn-Sham energy:                740.313     0.022   0.0% |
    Density:                                61.602     0.006   0.0% |
     Atomic density matrices:               11.978    11.978   0.3% |
     Mix:                                   41.355    41.355   1.0% |
     Multipole moments:                      2.360     2.360   0.1% |
     Pseudo density:                         5.903     5.899   0.1% |
      Symmetrize density:                    0.004     0.004   0.0% |
    Hamiltonian:                           678.689     0.503   0.0% |
     Atomic:                                 0.062     0.061   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.064     0.064   0.0% |
     Communicate:                           22.455    22.455   0.5% |
     Hartree integrate/restrict:            20.501    20.501   0.5% |
     New Kinetic Energy:                    95.942    95.942   2.3% ||
     Poisson:                              105.675     5.774   0.1% |
      Communicate from 1D:                  17.383    17.383   0.4% |
      Communicate from 2D:                  15.769    15.769   0.4% |
      Communicate to 1D:                    16.150    16.150   0.4% |
      Communicate to 2D:                    21.798    21.798   0.5% |
      FFT 1D:                               11.784    11.784   0.3% |
      FFT 2D:                               17.017    17.017   0.4% |
     XC 3D grid:                           431.948   431.948  10.3% |---|
     vbar:                                   1.539     1.539   0.0% |
  Orthonormalize:                           13.080     0.019   0.0% |
   calc_s_matrix:                            2.298     2.298   0.1% |
   inverse-cholesky:                         4.864     4.864   0.1% |
   projections:                              0.008     0.008   0.0% |
   rotate_psi_s:                             5.892     5.892   0.1% |
 Inner loop:                                 8.173     0.774   0.0% |
  Energy and gradients:                      2.165     0.083   0.0% |
   Unitary gradients:                        0.245     0.245   0.0% |
   e/g grid calculations:                    1.837     0.035   0.0% |
    Apply hamiltonian:                       1.802     1.802   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   5.233     0.000   0.0% |
   Density:                                  0.461     0.000   0.0% |
    Atomic density matrices:                 0.099     0.099   0.0% |
    Mix:                                     0.309     0.309   0.0% |
    Multipole moments:                       0.020     0.020   0.0% |
    Pseudo density:                          0.032     0.032   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              4.772     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:                             0.163     0.163   0.0% |
    Hartree integrate/restrict:              0.133     0.133   0.0% |
    New Kinetic Energy:                      0.817     0.817   0.0% |
    Poisson:                                 0.744     0.064   0.0% |
     Communicate from 1D:                    0.101     0.101   0.0% |
     Communicate from 2D:                    0.103     0.103   0.0% |
     Communicate to 1D:                      0.093     0.093   0.0% |
     Communicate to 2D:                      0.152     0.152   0.0% |
     FFT 1D:                                 0.063     0.063   0.0% |
     FFT 2D:                                 0.166     0.166   0.0% |
    XC 3D grid:                              2.905     2.905   0.1% |
    vbar:                                    0.008     0.008   0.0% |
 Orthonormalize:                             0.104     0.000   0.0% |
  Orthonormalize:                            0.104     0.000   0.0% |
   calc_s_matrix:                            0.019     0.019   0.0% |
   inverse-cholesky:                         0.009     0.009   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.075     0.075   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      15.321    15.321   0.4% |
-------------------------------------------------------------------
Total:                                              4188.905 100.0%

Memory usage: 2.89 GiB
Date: Sat Aug 19 18:20:11 2023
