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

User:   aes38@compute-32
Date:   Sat Aug 19 17:04:42 2023
Arch:   x86_64
Pid:    1408195
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/fd/secondext
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: 335.00 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:
  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: 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.)

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: 1245.07 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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
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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 17:05:22   -24.561167  +0.12  -5.73c   -2.0000
iter:   2 17:05:34   -24.880764  -0.71  -4.94c   -2.0000
iter:   3 17:05:47   -24.906816  -1.08  -4.96c   -2.0000
iter:   4 17:05:59   -24.925922  -0.87  -4.77c   -2.0000
iter:   5 17:06:13   -24.908963  +0.52  -4.72c   -2.0000
iter:   6 17:06:26   -24.904491  +1.01  -4.80c   -2.0000
iter:   7 17:06:37   -24.949504  +0.03  -4.41c   -2.0000
iter:   8 17:06:45   -24.955096  -0.95  -4.43c   -2.0000
iter:   9 17:06:56   -24.956416  -1.06  -4.64c   -2.0000
iter:  10 17:07:06   -24.956054c -0.54  -4.64c   -2.0000
iter:  11 17:07:18   -24.953929c -0.09  -4.37c   -2.0000
iter:  12 17:07:26   -24.957301c -0.85  -4.28c   -2.0000
iter:  13 17:07:37   -24.957829c -1.04  -4.63c   -2.0000
iter:  14 17:07:54   -24.957789c -0.78  -5.13c   -2.0000
iter:  15 17:08:10   -24.957804c -0.74  -4.42c   -2.0000
iter:  16 17:08:20   -24.958540c -1.67  -4.93c   -2.0000
iter:  17 17:08:47   -24.958632c -1.96  -4.78c   -2.0000
iter:  18 17:09:28   -24.958639c -1.83  -4.93c   -2.0000
iter:  19 17:10:20   -24.957783c -0.65  -3.60    -2.0000
iter:  20 17:10:50   -24.958707c -2.08  -3.83    -2.0000
iter:  21 17:11:28   -24.958751c -2.87  -5.06c   -2.0000
iter:  22 17:12:05   -24.958741c -2.19  -5.28c   -2.0000
iter:  23 17:12:53   -24.958554c -1.28  -5.08c   -2.0000
iter:  24 17:13:23   -24.958777c -2.94  -4.30c   -2.0000
iter:  25 17:13:55   -24.958784c -3.86  -4.70c   -2.0000
iter:  26 17:14:25   -24.958783c -3.21  -4.44c   -2.0000
iter:  27 17:14:55   -24.958770c -2.39  -4.23c   -2.0000
iter:  28 17:15:25   -24.958787c -3.64  -4.63c   -2.0000
iter:  29 17:15:56   -24.958788c -4.41  -5.12c   -2.0000
iter:  30 17:16:26   -24.958788c -4.32  -4.79c   -2.0000
iter:  31 17:16:55   -24.958787c -3.59  -4.70c   -2.0000
iter:  32 17:17:25   -24.958787c -3.62  -4.69c   -2.0000
iter:  33 17:17:56   -24.958788c -5.04  -5.26c   -2.0000
iter:  34 17:18:27   -24.958788c -5.25  -5.48c   -2.0000
iter:  35 17:18:58   -24.958788c -5.06  -4.98c   -2.0000
iter:  36 17:19:28   -24.958788c -3.94  -5.04c   -2.0000
iter:  37 17:19:58   -24.958788c -4.87  -5.42c   -2.0000
iter:  38 17:20:29   -24.958788c -5.75  -5.29c   -2.0000
iter:  39 17:20:59   -24.958788c -5.24  -5.40c   -2.0000
iter:  40 17:21:44   -24.958788c -4.66  -4.59c   -2.0000
iter:  41 17:22:13   -24.958788c -4.27  -5.44c   -2.0000
iter:  42 17:22:42   -24.958788c -6.57  -5.43c   -2.0000
iter:  43 17:23:15   -24.958788c -8.22c -6.07c   -2.0000

Occupied states converged after 118 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  17:23:25  -14.457721     3.4e+00
iter:   2  17:23:38  -14.641946     8.5e+00
iter:   3  17:23:53  -14.718120     7.5e+00
iter:   4  17:24:06  -14.725423     1.4e+01
iter:   5  17:24:20  -14.672995     9.8e+01
iter:   6  17:24:32  -14.637179     5.5e+01
iter:   7  17:24:47  -14.669273     1.2e+01
iter:   8  17:25:01  -14.713918     1.4e+01
iter:   9  17:25:15  -14.509048     5.8e+02
iter:  10  17:25:29  -14.522133     4.7e+02
iter:  11  17:25:42  -14.710127     1.2e+01
iter:  12  17:25:56  -14.724158     6.6e+00
iter:  13  17:26:09  -14.726158     2.6e+01
iter:  14  17:26:24  -14.535245     5.6e+02
iter:  15  17:26:39  -14.726122     2.3e+01
iter:  16  17:26:53  -14.735923     2.6e+00
iter:  17  17:27:07  -14.732193     1.3e+01
iter:  18  17:27:20  -14.532197     5.6e+02
iter:  19  17:27:36  -14.720462     4.0e+01
iter:  20  17:27:49  -14.736281     1.6e-01
iter:  21  17:28:03  -14.729883     2.0e+01
iter:  22  17:28:17  -14.732513     1.4e+01
iter:  23  17:28:31  -14.690485     1.1e+02
iter:  24  17:28:45  -14.735278     2.6e+00
iter:  25  17:28:59  -14.734703     6.2e+00
iter:  26  17:29:13  -14.733340     8.2e+00
iter:  27  17:29:27  -14.674474     1.6e+02
iter:  28  17:29:41  -14.732404     9.5e+00
iter:  29  17:29:55  -14.737015     7.7e-01
iter:  30  17:30:08  -14.734133     8.9e+00
iter:  31  17:30:22  -14.731194     1.5e+01
iter:  32  17:30:36  -14.664415     1.8e+02
iter:  33  17:30:50  -14.735020     3.5e+00
iter:  34  17:31:05  -14.737187     2.1e-01
iter:  35  17:31:18  -14.736296     4.0e+00
iter:  36  17:31:31  -14.729301     2.0e+01
iter:  37  17:31:46  -14.733460     3.9e+00
iter:  38  17:31:59  -14.734155     1.5e+00
iter:  39  17:32:12  -14.723679     2.4e+01
iter:  40  17:32:27  -14.481180     6.2e+02
iter:  41  17:32:41  -14.729962     1.1e+01
iter:  42  17:32:56  -14.735868     4.8e-01
iter:  43  17:33:10  -14.734955     4.0e+00
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iter:  45  17:33:38  -14.730488     9.6e+00
iter:  46  17:33:52  -14.733808     3.1e+00
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iter:  90  17:44:11  -14.737802     7.2e-02
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iter: 119  17:50:46  -14.702866     8.0e+01
iter: 120  17:50:59  -14.733250     2.9e+00
iter: 121  17:51:12  -14.734487     3.2e-01
iter: 122  17:51:25  -14.734891     7.5e-02
iter: 123  17:51:39  -14.726031     2.6e+01
iter: 124  17:51:52  -14.731699     8.3e+00
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iter: 132  17:53:42  -14.732093     5.1e+00
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iter: 135  17:54:23  -14.733057     1.2e+00
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iter: 145  17:56:39  -14.732795     3.9e-01
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iter: 152  17:58:15  -14.726133     1.4e+01
iter: 153  17:58:29  -14.731364     4.3e-01
iter: 154  17:58:43  -14.731563     6.1e-01
iter: 155  17:58:56  -14.730787     2.6e+00
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iter: 160  18:00:04  -14.717555     3.4e+01
iter: 161  18:00:17  -14.728336     2.8e+00
iter: 162  18:00:31  -14.729301     4.8e-01
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iter: 165  18:01:13  -14.726763     4.1e+00
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iter: 167  18:01:40  -14.727270     1.7e+00
iter: 168  18:01:54  -14.726125     3.1e+00
iter: 169  18:02:08  -14.711004     3.8e+01
iter: 170  18:02:21  -14.725635     8.3e-01
iter: 171  18:02:35  -14.726071     4.3e-01
iter: 172  18:02:49  -14.724994     3.3e+00
iter: 173  18:03:02  -14.715896     2.9e+01
iter: 174  18:03:15  -14.723527     4.4e+00
iter: 175  18:03:28  -14.724070     9.1e-01
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iter: 178  18:04:09  -14.721595     2.3e+00
iter: 179  18:04:23  -14.722565     1.5e-01
iter: 180  18:04:37  -14.722036     6.9e-01
iter: 181  18:04:50  -14.713785     2.4e+01
iter: 182  18:05:04  -14.720068     3.3e+00
iter: 183  18:05:18  -14.720347     7.7e-01
iter: 184  18:05:31  -14.719393     2.1e+00
iter: 185  18:05:45  -14.710580     2.3e+01
iter: 186  18:05:59  -14.718040     2.0e+00
iter: 187  18:06:13  -14.718804     3.1e-02
iter: 188  18:06:26  -14.718299     7.0e-01
iter: 189  18:06:40  -14.717451     2.3e+00
iter: 190  18:06:53  -14.710575     2.0e+01
iter: 191  18:07:07  -14.717549     1.8e-01
iter: 192  18:07:22  -14.717656     1.1e-02
iter: 193  18:07:35  -14.717340     4.2e-01
iter: 194  18:07:49  -14.715962     3.3e+00
iter: 195  18:08:03  -14.716625     7.7e-01
iter: 196  18:08:17  -14.716439     1.8e-01
iter: 197  18:08:31  -14.715893     8.2e-01
iter: 198  18:08:45  -14.714708     2.4e+00
iter: 199  18:08:58  -14.715523     2.3e-01
iter: 200  18:09:12  -14.715588     1.7e-01
iter: 201  18:09:25  -14.715495     3.1e-01
iter: 202  18:09:39  -14.715023     1.1e+00
iter: 203  18:09:53  -14.715252     2.7e-01
iter: 204  18:10:06  -14.715125     1.7e-01
iter: 205  18:10:20  -14.714978     1.3e-01
iter: 206  18:10:34  -14.714715     2.3e-01
iter: 207  18:10:48  -14.714499     5.0e-01
iter: 208  18:11:02  -14.714545     1.4e-01
iter: 209  18:11:16  -14.714569     2.1e-02
iter: 210  18:11:30  -14.714509     1.5e-01
iter: 211  18:11:44  -14.714526     2.0e-01
iter: 212  18:11:57  -14.714579     1.2e-01
iter: 213  18:12:10  -14.714638     2.0e-02
iter: 214  18:12:24  -14.714611     1.1e-01
iter: 215  18:12:38  -14.714170     1.2e+00
iter: 216  18:12:52  -14.714565     1.3e-01
iter: 217  18:13:05  -14.714607     2.8e-02
iter: 218  18:13:19  -14.714515     2.1e-01
iter: 219  18:13:32  -14.714417     3.7e-01
iter: 220  18:13:46  -14.713496     2.5e+00
iter: 221  18:13:59  -14.713739     5.1e-01
iter: 222  18:14:14  -14.712938     2.6e-01
iter: 223  18:14:28  -14.704908     3.1e+00
iter: 224  18:14:42  -14.689826     1.1e+01
iter: 225  18:14:56  -14.665601     4.4e+01
iter: 226  18:15:09  -14.670875     1.4e+01
iter: 227  18:15:24  -14.656734     5.9e+01
iter: 228  18:15:37  -14.595768     2.5e+02
iter: 229  18:15:51  -14.652164     8.1e+01
iter: 230  18:16:04  -14.677338     3.3e+01
iter: 231  18:16:18  -14.690700     1.1e+01
iter: 232  18:16:32  -14.663588     7.9e+01
iter: 233  18:16:47  -14.679410     3.2e+01
iter: 234  18:17:00  -14.678864     1.5e+01
iter: 235  18:17:14  -14.673890     1.0e+01
iter: 236  18:17:28  -14.634657     9.8e+01
iter: 237  18:17:41  -14.669719     4.5e+00
iter: 238  18:17:54  -14.669573     6.0e+00
iter: 239  18:18:07  -14.660234     2.4e+01
iter: 240  18:18:21  -14.633587     6.9e+01
iter: 241  18:18:34  -14.658010     1.6e+00
iter: 242  18:18:48  -14.657680     1.5e+00
iter: 243  18:19:02  -14.654582     1.5e+00
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iter: 245  18:19:28  -14.649055     3.3e+00
iter: 246  18:19:41  -14.650164     7.6e-02
iter: 247  18:19:54  -14.648218     1.5e+00
iter: 248  18:20:08  -14.646312     3.4e+00
iter: 249  18:20:21  -14.632394     3.4e+01
iter: 250  18:20:35  -14.645130     1.7e-01
iter: 251  18:20:48  -14.645356     1.5e-02
iter: 252  18:21:01  -14.644850     8.6e-01
iter: 253  18:21:15  -14.643964     1.5e+00
iter: 254  18:21:30  -14.643277     5.1e-01
iter: 255  18:21:43  -14.642701     2.0e-01
iter: 256  18:21:57  -14.635423     1.4e+01
iter: 257  18:22:12  -14.640943     2.8e-01
iter: 258  18:22:26  -14.641205     1.7e-01
iter: 259  18:22:39  -14.641201     5.6e-02
iter: 260  18:22:52  -14.637631     9.0e+00
iter: 261  18:23:06  -14.639781     1.3e+00
iter: 262  18:23:19  -14.638968     7.0e-01
iter: 263  18:23:33  -14.637988     1.4e+00
iter: 264  18:23:47  -14.635241     3.6e+00
iter: 265  18:24:01  -14.633077     2.8e+00
iter: 266  18:24:14  -14.634947     1.6e-01
iter: 267  18:24:28  -14.635179     4.2e-02
iter: 268  18:24:41  -14.634766     4.0e-01
iter: 269  18:24:54  -14.633119     2.5e+00
iter: 270  18:25:08  -14.632782     7.2e-01
iter: 271  18:25:21  -14.631801     2.7e-01
iter: 272  18:25:35  -14.630247     1.5e+00
iter: 273  18:25:48  -14.630685     2.2e-01
iter: 274  18:26:02  -14.630686     8.6e-02
iter: 275  18:26:15  -14.630512     1.4e-01
iter: 276  18:26:29  -14.627451     7.9e+00
iter: 277  18:26:43  -14.629903     5.3e-01
iter: 278  18:26:56  -14.630012     2.1e-02
iter: 279  18:27:10  -14.629716     3.4e-01
iter: 280  18:27:23  -14.629342     6.2e-01
iter: 281  18:27:37  -14.627404     3.4e+00
iter: 282  18:27:51  -14.627444     5.5e-01
iter: 283  18:28:05  -14.627586     1.6e-01
iter: 284  18:28:18  -14.627058     7.2e-01
iter: 285  18:28:32  -14.626140     2.9e+00
iter: 286  18:28:46  -14.627081     4.7e-01
iter: 287  18:28:59  -14.627157     9.2e-02
iter: 288  18:29:13  -14.627059     1.6e-01
iter: 289  18:29:28  -14.626599     7.7e-01
iter: 290  18:29:42  -14.626864     6.8e-02
iter: 291  18:29:57  -14.626900     3.8e-03
iter: 292  18:30:11  -14.626855     2.4e-02
iter: 293  18:30:25  -14.626470     1.0e+00
iter: 294  18:30:38  -14.626734     7.2e-02
iter: 295  18:30:52  -14.626734     1.7e-02
iter: 296  18:31:05  -14.626664     1.1e-01
iter: 297  18:31:19  -14.626545     2.5e-01
iter: 298  18:31:33  -14.626578     9.6e-02
iter: 299  18:31:47  -14.626566     3.2e-02
iter: 300  18:32:01  -14.626546     2.6e-02
iter: 301  18:32:14  -14.626528     1.9e-02
iter: 302  18:32:28  -14.626361     4.0e-01
iter: 303  18:32:41  -14.626511     2.6e-02
iter: 304  18:32:55  -14.626529     3.1e-03
iter: 305  18:33:08  -14.626526     9.1e-03
iter: 306  18:33:22  -14.626424     2.9e-01
iter: 307  18:33:36  -14.626493     5.8e-02
iter: 308  18:33:48  -14.626513     5.3e-03
iter: 309  18:34:02  -14.626507     1.5e-02
iter: 310  18:34:15  -14.626500     6.4e-03
iter: 311  18:34:29  -14.626357     3.2e-01
iter: 312  18:34:43  -14.626467     2.2e-02
iter: 313  18:34:57  -14.626464     2.5e-02
iter: 314  18:35:11  -14.626427     8.4e-02
iter: 315  18:35:25  -14.626371     2.1e-01
iter: 316  18:35:39  -14.626313     2.7e-01
iter: 317  18:35:54  -14.626421     5.0e-03
iter: 318  18:36:07  -14.626424     2.5e-03
iter: 319  18:36:21  -14.626410     1.8e-02
iter: 320  18:36:34  -14.626327     1.9e-01
iter: 321  18:36:48  -14.626367     2.8e-03
iter: 322  18:37:02  -14.626357     1.2e-03
iter: 323  18:37:15  -14.626285     1.3e-01
iter: 324  18:37:29  -14.626299     4.4e-02
iter: 325  18:37:42  -14.626318     7.3e-03
iter: 326  18:37:55  -14.626318     6.2e-03
iter: 327  18:38:08  -14.626306     1.3e-02
iter: 328  18:38:22  -14.626276     1.5e-02
iter: 329  18:38:35  -14.626215     7.3e-02
iter: 330  18:38:49  -14.626223     9.0e-03
iter: 331  18:39:02  -14.626212     1.1e-03
iter: 332  18:39:17  -14.626194     1.9e-02
iter: 333  18:39:31  -14.626160     8.1e-02

Unoccupied orbitals did not converge after 333 iterations

Converged after 43 iterations.

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

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.187368)
   1 C  ( 0.000000,  0.000000, -0.187368)
   2 H  ( 0.000000,  0.000000,  0.004151)
   3 H  ( 0.000000,  0.000000,  0.004151)
   4 H  ( 0.000000,  0.000000,  0.004151)
   5 H  ( 0.000000,  0.000000,  0.004151)

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

Kinetic:        +33.901089
Potential:      -34.980572
External:        +0.000000
XC:             -23.967911
Entropy (-ST):   +0.000000
Local:           +0.088607
SIC:             +0.000000
--------------------------
Free energy:    -24.958788
Extrapolated:   -24.958788

Spin contamination: 0.026176 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -22.47339    1.00000    -23.37092    1.00000
    1    -17.14276    1.00000    -17.69042    1.00000
    2    -14.66358    1.00000    -14.93852    1.00000
    3    -13.58505    1.00000    -13.94817    1.00000
    4    -11.42097    1.00000    -11.61965    1.00000
    5     -9.57184    0.00000    -11.55520    1.00000
    6     -3.50083    0.00000     -5.17102    0.00000
    7     -1.08947    0.00000     -1.97005    1.00000
    8     -0.49588    0.00000     -1.38354    0.00000
    9     -0.40738    0.00000     -1.11889    0.00000
   10      0.18443    0.00000     -0.83103    0.00000
   11      0.32724    0.00000     -0.36968    0.00000
   12      0.59485    0.00000     -0.13239    0.00000
   13      0.60496    0.00000     -0.12751    0.00000
   14      0.61117    0.00000     -0.11521    0.00000
   15      0.67250    0.00000      0.05336    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.075     0.075   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.132     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:                                0.031     0.031   0.0% |
 Hartree integrate/restrict:                 0.044     0.044   0.0% |
 Poisson:                                    0.249     0.016   0.0% |
  Communicate from 1D:                       0.036     0.036   0.0% |
  Communicate from 2D:                       0.032     0.032   0.0% |
  Communicate to 1D:                         0.044     0.044   0.0% |
  Communicate to 2D:                         0.040     0.040   0.0% |
  FFT 1D:                                    0.031     0.031   0.0% |
  FFT 2D:                                    0.050     0.050   0.0% |
 XC 3D grid:                                 0.793     0.793   0.0% |
 vbar:                                       0.010     0.010   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                5688.367     4.423   0.1% |
 Apply hamiltonian:                          1.841     1.841   0.0% |
 Direct Minimisation step:                5673.940   414.571   7.3% |--|
  Get Search Direction:                   4151.322  4151.322  72.7% |----------------------------|
  Gradient unoccupied orbitals:            624.112   152.920   2.7% ||
   Apply hamiltonian:                      383.365   383.365   6.7% |--|
   Orthonormalize:                          87.827     0.199   0.0% |
    calc_s_matrix:                          17.067    17.067   0.3% |
    inverse-cholesky:                       30.341    30.341   0.5% |
    projections:                             0.102     0.102   0.0% |
    rotate_psi_s:                           40.117    40.117   0.7% |
  Inner loop:                              474.732    36.150   0.6% |
   Energy and gradients:                   111.361     3.186   0.1% |
    Unitary gradients:                      12.454    12.454   0.2% |
    e/g grid calculations:                  95.721     3.657   0.1% |
     Apply hamiltonian:                     92.064    92.064   1.6% ||
   Unitary matrix:                           0.060     0.060   0.0% |
   Update Kohn-Sham energy:                327.160     0.005   0.0% |
    Density:                                25.531     0.003   0.0% |
     Atomic density matrices:                4.892     4.892   0.1% |
     Mix:                                   16.523    16.523   0.3% |
     Multipole moments:                      0.943     0.943   0.0% |
     Pseudo density:                         3.170     3.168   0.1% |
      Symmetrize density:                    0.003     0.003   0.0% |
    Hamiltonian:                           301.625     0.381   0.0% |
     Atomic:                                 0.026     0.026   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.043     0.043   0.0% |
     Communicate:                            9.472     9.472   0.2% |
     Hartree integrate/restrict:             9.979     9.979   0.2% |
     New Kinetic Energy:                    34.587    34.587   0.6% |
     Poisson:                               48.703     2.603   0.0% |
      Communicate from 1D:                   8.076     8.076   0.1% |
      Communicate from 2D:                   7.092     7.092   0.1% |
      Communicate to 1D:                     7.869     7.869   0.1% |
      Communicate to 2D:                     9.603     9.603   0.2% |
      FFT 1D:                                5.345     5.345   0.1% |
      FFT 2D:                                8.114     8.114   0.1% |
     XC 3D grid:                           197.507   197.507   3.5% ||
     vbar:                                   0.927     0.927   0.0% |
  Orthonormalize:                            9.204     0.028   0.0% |
   calc_s_matrix:                            1.692     1.692   0.0% |
   inverse-cholesky:                         3.061     3.061   0.1% |
   projections:                              0.007     0.007   0.0% |
   rotate_psi_s:                             4.414     4.414   0.1% |
 Inner loop:                                 8.056     0.727   0.0% |
  Energy and gradients:                      2.229     0.044   0.0% |
   Unitary gradients:                        0.297     0.297   0.0% |
   e/g grid calculations:                    1.889     0.052   0.0% |
    Apply hamiltonian:                       1.837     1.837   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   5.100     0.000   0.0% |
   Density:                                  0.460     0.000   0.0% |
    Atomic density matrices:                 0.118     0.118   0.0% |
    Mix:                                     0.301     0.301   0.0% |
    Multipole moments:                       0.010     0.010   0.0% |
    Pseudo density:                          0.031     0.031   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              4.640     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:                             0.150     0.150   0.0% |
    Hartree integrate/restrict:              0.127     0.127   0.0% |
    New Kinetic Energy:                      0.652     0.652   0.0% |
    Poisson:                                 0.662     0.048   0.0% |
     Communicate from 1D:                    0.134     0.134   0.0% |
     Communicate from 2D:                    0.101     0.101   0.0% |
     Communicate to 1D:                      0.100     0.100   0.0% |
     Communicate to 2D:                      0.138     0.138   0.0% |
     FFT 1D:                                 0.059     0.059   0.0% |
     FFT 2D:                                 0.083     0.083   0.0% |
    XC 3D grid:                              3.039     3.039   0.1% |
    vbar:                                    0.007     0.007   0.0% |
 Orthonormalize:                             0.105     0.000   0.0% |
  Orthonormalize:                            0.105     0.000   0.0% |
   calc_s_matrix:                            0.020     0.020   0.0% |
   inverse-cholesky:                         0.004     0.004   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.080     0.080   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      17.637    17.637   0.3% |
-------------------------------------------------------------------
Total:                                              5707.212 100.0%

Memory usage: 2.89 GiB
Date: Sat Aug 19 18:39:49 2023
