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

User:   aes38@compute-40
Date:   Sat Aug 19 17:15:31 2023
Arch:   x86_64
Pid:    732677
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/fd/seventhext
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: 335.72 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: 1246.63 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 17:17:26   -23.195738  +0.16  -5.24c   +0.0000
iter:   2 17:18:23   -23.584897  -0.64  -5.21c   +0.0000
iter:   3 17:19:04   -23.639180  -0.88  -5.10c   +0.0000
iter:   4 17:19:50   -23.725776  -0.41  -5.42c   +0.0000
iter:   5 17:20:31   -23.664521  +0.87  -4.67c   +0.0000
iter:   6 17:21:17   -23.865075  +0.68  -4.64c   +0.0000
iter:   7 17:22:04   -23.863834  +1.29  -4.64c   +0.0000
iter:   8 17:22:51   -23.863912c +1.35  -5.14c   +0.0000
iter:   9 17:23:31   -23.954928  +0.14  -5.03c   +0.0000
iter:  10 17:24:18   -23.960836  -0.14  -5.20c   +0.0000
iter:  11 17:24:57   -23.958829c +0.26  -4.76c   +0.0000
iter:  12 17:25:43   -23.950763  +0.67  -4.93c   +0.0000
iter:  13 17:26:24   -23.803346  +1.59  -4.79c   +0.0000
iter:  14 17:27:05   -23.971980  -0.84  -4.62c   +0.0000
iter:  15 17:27:40   -23.972840  -2.25  -5.15c   +0.0000
iter:  16 17:28:26   -23.971768c -0.34  -5.19c   +0.0000
iter:  17 17:29:06   -23.972903c -0.59  -4.91c   +0.0000
iter:  18 17:29:47   -23.972553c -0.44  -4.89c   +0.0000
iter:  19 17:30:22   -23.973977c -1.01  -5.14c   +0.0000
iter:  20 17:30:57   -23.974379c -1.59  -5.08c   +0.0000
iter:  21 17:31:50   -23.974454c -1.56  -5.47c   +0.0000
iter:  22 17:32:24   -23.973696c -0.68  -4.32c   -0.0000
iter:  23 17:32:59   -23.974575c -2.15  -4.58c   +0.0000
iter:  24 17:33:22   -23.974613c -3.13  -4.10c   +0.0000
iter:  25 17:33:56   -23.974609c -2.43  -4.75c   -0.0000
iter:  26 17:34:42   -23.974525c -1.57  -4.51c   -0.0000
iter:  27 17:35:05   -23.974632c -3.45  -4.41c   -0.0000
iter:  28 17:35:27   -23.974634c -3.93  -4.64c   -0.0000
iter:  29 17:35:49   -23.974633c -3.42  -4.47c   -0.0000
iter:  30 17:36:12   -23.974621c -2.45  -4.20c   -0.0000
iter:  31 17:36:34   -23.974635c -3.86  -4.78c   -0.0000
iter:  32 17:36:56   -23.974636c -4.86  -4.97c   -0.0000
iter:  33 17:37:18   -23.974636c -4.30  -4.93c   -0.0000
iter:  34 17:37:40   -23.974634c -3.27  -4.73c   -0.0000
iter:  35 17:38:02   -23.974636c -5.27  -5.42c   -0.0000
iter:  36 17:38:24   -23.974636c -5.68  -5.72c   -0.0000
iter:  37 17:38:47   -23.974636c -4.90  -5.28c   -0.0000
iter:  38 17:39:09   -23.974636c -3.96  -4.99c   -0.0000
iter:  39 17:39:32   -23.974636c -4.64  -5.21c   -0.0000
iter:  40 17:40:24   -23.974636c -5.16  -3.02    -0.0000
iter:  41 17:40:47   -23.974636c -4.37  -5.14c   -0.0000
iter:  42 17:41:33   -23.974634c -3.31  -4.18c   -0.0000
iter:  43 17:41:55   -23.974634c -3.27  -4.60c   -0.0000
iter:  44 17:42:41   -23.974636c -4.66  -5.09c   -0.0000
iter:  45 17:43:03   -23.974636c -4.53  -5.02c   -0.0000
iter:  46 17:44:00   -23.974635c -3.91  -4.82c   -0.0000
iter:  47 17:44:41   -23.974636c -4.04  -5.11c   -0.0000
iter:  48 17:45:03   -23.974632c -3.01  -4.78c   -0.0000
iter:  49 17:45:26   -23.974636c -5.13  -5.11c   -0.0000
iter:  50 17:45:48   -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  17:45:56  -16.369383     4.8e+00
iter:   2  17:46:06  -16.572374     1.2e+01
iter:   3  17:46:16  -16.657435     8.0e+01
iter:   4  17:46:26  -16.658033     2.5e+02
iter:   5  17:46:36  -14.822740     5.8e+03
iter:   6  17:46:46  -15.266968     4.4e+03
iter:   7  17:46:56  -16.492340     7.1e+02
iter:   8  17:47:06  -16.717792     3.2e+01
iter:   9  17:47:16  -16.139096     1.8e+03
iter:  10  17:47:26  -16.628262     3.5e+02
iter:  11  17:47:36  -16.598172     4.3e+02
iter:  12  17:47:46  -16.694729     1.5e+02
iter:  13  17:47:56  -16.526403     6.4e+02
iter:  14  17:48:05  -16.341818     1.2e+03
iter:  15  17:48:15  -16.698512     1.2e+02
iter:  16  17:48:25  -16.705875     1.2e+02
iter:  17  17:48:35  -15.600970     3.2e+03
iter:  18  17:48:45  -16.717193     8.0e+01
iter:  19  17:48:55  -16.746287     2.9e+00
iter:  20  17:49:05  -16.745442     5.3e+00
iter:  21  17:49:15  -16.534613     6.0e+02
iter:  22  17:49:25  -15.735054     3.0e+03
iter:  23  17:49:35  -16.692437     1.5e+02
iter:  24  17:49:45  -16.562635     5.5e+02
iter:  25  17:49:55  -16.476825     8.0e+02
iter:  26  17:50:05  -16.586991     4.4e+02
iter:  27  17:50:14  -16.441751     8.6e+02
iter:  28  17:50:25  -16.713186     6.6e+01
iter:  29  17:50:34  -16.731632     1.1e+01
iter:  30  17:50:44  -16.672184     1.8e+02
iter:  31  17:50:54  -16.660546     2.0e+02
iter:  32  17:51:04  -16.592459     2.4e+02
iter:  33  17:51:14  -16.718380     2.4e+01
iter:  34  17:51:23  -16.724381     8.5e+00
iter:  35  17:51:33  -16.716745     3.0e+01
iter:  36  17:51:43  -16.713673     3.1e+01
iter:  37  17:51:53  -16.554668     4.8e+02
iter:  38  17:52:03  -16.716678     1.6e+01
iter:  39  17:52:13  -16.722893     1.7e+00
iter:  40  17:52:23  -16.713941     2.7e+01
iter:  41  17:52:33  -16.716630     1.4e+01
iter:  42  17:52:43  -16.614154     2.9e+02
iter:  43  17:52:53  -16.710062     3.0e+01
iter:  44  17:53:03  -16.716734     1.5e+01
iter:  45  17:53:14  -16.717820     1.1e+01
iter:  46  17:53:24  -16.686896     9.3e+01
iter:  47  17:53:33  -16.717542     9.4e+00
iter:  48  17:53:43  -16.720811     2.9e-01
iter:  49  17:53:53  -16.719286     3.1e+00
iter:  50  17:54:03  -16.712706     2.2e+01
iter:  51  17:54:13  -16.714754     1.5e+01
iter:  52  17:54:23  -16.720014     3.0e-02
iter:  53  17:54:34  -16.719247     2.6e+00
iter:  54  17:54:43  -16.719351     2.3e+00
iter:  55  17:54:53  -16.689991     8.6e+01
iter:  56  17:55:03  -16.719704     9.5e-01
iter:  57  17:55:13  -16.720034     4.9e-02
iter:  58  17:55:23  -16.717861     5.3e+00
iter:  59  17:55:33  -16.714488     1.3e+01
iter:  60  17:55:43  -16.687426     8.4e+01
iter:  61  17:55:53  -16.709802     9.0e+00
iter:  62  17:56:03  -16.697055     3.5e+01
iter:  63  17:56:13  -16.657099     1.4e+02
iter:  64  17:56:19  -16.573182     3.9e+02
iter:  65  17:56:22  -16.541312     4.8e+02
iter:  66  17:56:25  -16.332312     1.1e+03
iter:  67  17:56:28  -16.669485     8.9e+01
iter:  68  17:56:31  -16.684812     1.4e+01
iter:  69  17:56:34  -16.666589     1.1e+02
iter:  70  17:56:37  -15.987145     2.1e+03
iter:  71  17:56:40  -16.691803     4.1e+00
iter:  72  17:56:42  -16.657655     1.3e+02
iter:  73  17:56:45  -16.549772     4.7e+02
iter:  74  17:56:48  -16.649246     1.3e+02
iter:  75  17:56:51  -16.429535     7.8e+02
iter:  76  17:56:54  -16.693995     1.9e+01
iter:  77  17:56:57  -16.692213     3.2e+01
iter:  78  17:57:00  -16.627053     2.2e+02
iter:  79  17:57:03  -16.676624     6.2e+01
iter:  80  17:57:06  -16.698218     6.3e+00
iter:  81  17:57:08  -16.684462     4.3e+01
iter:  82  17:57:11  -16.687608     2.7e+01
iter:  83  17:57:14  -16.691955     2.5e+01
iter:  84  17:57:17  -16.653310     1.4e+02
iter:  85  17:57:20  -16.696753     9.4e+00
iter:  86  17:57:23  -16.682197     5.9e+01
iter:  87  17:57:26  -16.678494     6.3e+01
iter:  88  17:57:29  -16.560823     3.9e+02
iter:  89  17:57:32  -16.691641     1.5e+01
iter:  90  17:57:35  -16.697359     3.4e+00
iter:  91  17:57:38  -16.687966     3.2e+01
iter:  92  17:57:41  -16.685407     3.4e+01
iter:  93  17:57:44  -16.396257     8.8e+02
iter:  94  17:57:47  -16.682570     2.6e+01
iter:  95  17:57:50  -16.691964     2.4e+00
iter:  96  17:57:52  -16.660553     9.4e+01
iter:  97  17:57:55  -16.605239     2.3e+02
iter:  98  17:57:58  -16.542528     3.5e+02
iter:  99  17:58:01  -16.546423     2.5e+02
iter: 100  17:58:04  -16.622217     1.2e+01
iter: 101  17:58:07  -16.615905     6.1e+01
iter: 102  17:58:10  -16.308145     9.9e+02
iter: 103  17:58:13  -16.541824     2.0e+02
iter: 104  17:58:16  -16.621542     2.1e+01
iter: 105  17:58:18  -16.636924     1.0e+00
iter: 106  17:58:21  -16.422138     5.9e+02
iter: 107  17:58:24  -16.522113     2.7e+02
iter: 108  17:58:27  -16.584011     6.2e+01
iter: 109  17:58:30  -16.592455     3.9e+01
iter: 110  17:58:33  -16.590471     2.4e+01
iter: 111  17:58:36  -16.509286     2.4e+02
iter: 112  17:58:39  -16.593104     1.2e+01
iter: 113  17:58:41  -16.597234     2.0e+00
iter: 114  17:58:44  -16.590346     1.9e+01
iter: 115  17:58:47  -16.582963     3.6e+01
iter: 116  17:58:50  -16.433710     4.7e+02
iter: 117  17:58:53  -16.592969     2.3e+00
iter: 118  17:58:56  -16.594157     1.6e-01
iter: 119  17:58:59  -16.591842     7.6e+00
iter: 120  17:59:01  -16.586127     2.2e+01
iter: 121  17:59:04  -16.592576     9.5e-01
iter: 122  17:59:07  -16.592291     4.6e-01
iter: 123  17:59:10  -16.584876     1.9e+01
iter: 124  17:59:13  -16.590051     1.3e+00
iter: 125  17:59:16  -16.590230     8.8e-01
iter: 126  17:59:19  -16.587188     9.0e+00
iter: 127  17:59:22  -16.587463     8.4e+00
iter: 128  17:59:25  -16.589460     2.7e+00
iter: 129  17:59:28  -16.589388     2.0e+00
iter: 130  17:59:30  -16.587259     8.1e+00
iter: 131  17:59:33  -16.588912     3.3e+00
iter: 132  17:59:36  -16.589586     3.7e-01
iter: 133  17:59:39  -16.587831     4.9e+00
iter: 134  17:59:42  -16.588722     1.9e+00
iter: 135  17:59:45  -16.589098     8.0e-02
iter: 136  17:59:48  -16.588393     2.2e+00
iter: 137  17:59:51  -16.588905     6.7e-01
iter: 138  17:59:54  -16.589097     2.1e-01
iter: 139  17:59:57  -16.587929     3.6e+00
iter: 140  18:00:00  -16.588967     5.7e-01
iter: 141  18:00:03  -16.589130     7.6e-02
iter: 142  18:00:06  -16.589071     1.5e-01
iter: 143  18:00:09  -16.588478     1.8e+00
iter: 144  18:00:11  -16.588817     6.0e-01
iter: 145  18:00:14  -16.589054     2.5e-02
iter: 146  18:00:17  -16.589092     1.2e-02
iter: 147  18:00:20  -16.589080     2.8e-01
iter: 148  18:00:23  -16.588483     2.1e+00
iter: 149  18:00:26  -16.589168     6.7e-02
iter: 150  18:00:29  -16.589180     1.8e-03
iter: 151  18:00:32  -16.589131     6.2e-02
iter: 152  18:00:35  -16.589100     5.7e-02
iter: 153  18:00:38  -16.588529     1.6e+00
iter: 154  18:00:41  -16.589056     1.9e-02
iter: 155  18:00:44  -16.589067     1.1e-03
iter: 156  18:00:47  -16.589063     2.7e-02
iter: 157  18:00:49  -16.589065     1.1e-02
iter: 158  18:00:52  -16.588915     4.1e-01
iter: 159  18:00:55  -16.589051     5.2e-04
iter: 160  18:00:58  -16.589048     5.1e-04
iter: 161  18:01:01  -16.589015     2.1e-02
iter: 162  18:01:04  -16.588988     4.0e-02
iter: 163  18:01:07  -16.589005     1.2e-03
iter: 164  18:01:10  -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:     0.278     0.278   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.040     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:                                0.100     0.100   0.0% |
 Hartree integrate/restrict:                 0.117     0.117   0.0% |
 Poisson:                                    0.611     0.037   0.0% |
  Communicate from 1D:                       0.090     0.090   0.0% |
  Communicate from 2D:                       0.074     0.074   0.0% |
  Communicate to 1D:                         0.102     0.102   0.0% |
  Communicate to 2D:                         0.123     0.123   0.0% |
  FFT 1D:                                    0.074     0.074   0.0% |
  FFT 2D:                                    0.112     0.112   0.0% |
 XC 3D grid:                                 2.197     2.197   0.1% |
 vbar:                                       0.009     0.009   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                2721.211     4.584   0.2% |
 Apply hamiltonian:                          0.438     0.438   0.0% |
 Direct Minimisation step:                2712.372   162.727   5.9% |-|
  Get Search Direction:                   1368.261  1368.261  49.8% |-------------------|
  Gradient unoccupied orbitals:            161.919    51.115   1.9% ||
   Apply hamiltonian:                       81.153    81.153   3.0% ||
   Orthonormalize:                          29.651     0.072   0.0% |
    calc_s_matrix:                           5.791     5.791   0.2% |
    inverse-cholesky:                        6.763     6.763   0.2% |
    projections:                             0.032     0.032   0.0% |
    rotate_psi_s:                           16.993    16.993   0.6% |
  Inner loop:                             1006.305    48.324   1.8% ||
   Energy and gradients:                   261.411     4.392   0.2% |
    Unitary gradients:                      32.375    32.375   1.2% |
    e/g grid calculations:                 224.645     5.411   0.2% |
     Apply hamiltonian:                    219.234   219.234   8.0% |--|
   Unitary matrix:                           0.142     0.142   0.0% |
   Update Kohn-Sham energy:                696.427     0.008   0.0% |
    Density:                                59.801     0.006   0.0% |
     Atomic density matrices:               13.658    13.658   0.5% |
     Mix:                                   37.976    37.976   1.4% ||
     Multipole moments:                      2.532     2.532   0.1% |
     Pseudo density:                         5.628     5.624   0.2% |
      Symmetrize density:                    0.004     0.004   0.0% |
    Hamiltonian:                           636.618     0.493   0.0% |
     Atomic:                                 0.082     0.081   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.074     0.074   0.0% |
     Communicate:                           22.023    22.023   0.8% |
     Hartree integrate/restrict:            21.038    21.038   0.8% |
     New Kinetic Energy:                    86.798    86.798   3.2% ||
     Poisson:                              102.502     5.189   0.2% |
      Communicate from 1D:                  17.834    17.834   0.6% |
      Communicate from 2D:                  19.515    19.515   0.7% |
      Communicate to 1D:                    15.294    15.294   0.6% |
      Communicate to 2D:                    22.154    22.154   0.8% |
      FFT 1D:                                9.358     9.358   0.3% |
      FFT 2D:                               13.158    13.158   0.5% |
     XC 3D grid:                           402.162   402.162  14.6% |-----|
     vbar:                                   1.446     1.446   0.1% |
  Orthonormalize:                           13.161     0.033   0.0% |
   calc_s_matrix:                            1.942     1.942   0.1% |
   inverse-cholesky:                         5.834     5.834   0.2% |
   projections:                              0.009     0.009   0.0% |
   rotate_psi_s:                             5.343     5.343   0.2% |
 Inner loop:                                 3.559     0.587   0.0% |
  Energy and gradients:                      0.647     0.064   0.0% |
   Unitary gradients:                        0.077     0.077   0.0% |
   e/g grid calculations:                    0.505     0.042   0.0% |
    Apply hamiltonian:                       0.463     0.463   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   2.325     0.000   0.0% |
   Density:                                  0.125     0.000   0.0% |
    Atomic density matrices:                 0.016     0.016   0.0% |
    Mix:                                     0.073     0.073   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.035     0.035   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              2.200     0.004   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.001     0.001   0.0% |
    Communicate:                             0.070     0.070   0.0% |
    Hartree integrate/restrict:              0.092     0.092   0.0% |
    New Kinetic Energy:                      0.169     0.169   0.0% |
    Poisson:                                 0.420     0.017   0.0% |
     Communicate from 1D:                    0.065     0.065   0.0% |
     Communicate from 2D:                    0.052     0.052   0.0% |
     Communicate to 1D:                      0.047     0.047   0.0% |
     Communicate to 2D:                      0.077     0.077   0.0% |
     FFT 1D:                                 0.070     0.070   0.0% |
     FFT 2D:                                 0.092     0.092   0.0% |
    XC 3D grid:                              1.433     1.433   0.1% |
    vbar:                                    0.011     0.011   0.0% |
 Orthonormalize:                             0.258     0.000   0.0% |
  Orthonormalize:                            0.258     0.000   0.0% |
   calc_s_matrix:                            0.050     0.050   0.0% |
   inverse-cholesky:                         0.092     0.092   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.116     0.116   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      23.541    23.541   0.9% |
-------------------------------------------------------------------
Total:                                              2748.071 100.0%

Memory usage: 2.89 GiB
Date: Sat Aug 19 18:01:19 2023
