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

User:   aes38@compute-50
Date:   Fri Sep 22 10:53:21 2023
Arch:   x86_64
Pid:    2919321
CWD:    /users/home/aes38/Rydberg/new/ethylene/Real/seventhext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (7a0e975e9f)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

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

Initialize ...

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

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

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

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

Occupation numbers: # Uniform distribution of occupation numbers 

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 191.18 MiB
  Calculator: 31.00 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.33 MiB
      Arrays: 8.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

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

... initialized

Input parameters:
  convergence: {eigenstates: 1e-05}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: 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: False,
                use_projections: True}

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

Initialize ...

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

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

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 1e-05 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: 254.69 MiB
  Calculator: 31.00 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.33 MiB
      Arrays: 8.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

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

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
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  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  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         iter
                         energy  eigst   dens             inner loop
iter:   1 10:53:36   -22.467265  +0.19  -4.31c   +0.0000           5
iter:   2 10:53:40   -22.861812  -0.64  -4.44c   -0.0000           6
iter:   3 10:53:43   -22.902826  -0.97  -4.82c   +0.0000           6
iter:   4 10:53:48   -22.958610  -0.70  -2.82    +0.0000           7
iter:   5 10:53:53   -22.938878  +0.65  -4.66c   -0.0000           9
iter:   6 10:53:58   -23.050521  +0.85  -4.68c   +0.0000           7
iter:   7 10:54:02   -22.777524  +1.98  -4.52c   -0.0000           7
iter:   8 10:54:06   -23.105027  +1.51  -4.29c   -0.0000           7
iter:   9 10:54:11   -23.237941  +0.73  -4.65c   -0.0000           7
iter:  10 10:54:15   -23.259569  +0.54  -4.41c   -0.0000           7
iter:  11 10:54:20   -23.099095  +1.65  -4.77c   -0.0000           8
iter:  12 10:54:24   -23.283267  +0.62  -4.39c   -0.0000           7
iter:  13 10:54:29   -23.296490  +0.55  -4.45c   -0.0000           8
iter:  14 10:54:33   -23.295563  +0.75  -4.54c   -0.0000           6
iter:  15 10:54:37   -23.145532  +1.61  -4.75c   -0.0000           7
iter:  16 10:54:41   -23.321563  -0.20  -4.46c   -0.0000           6
iter:  17 10:54:44   -23.325616  -0.96  -4.29c   -0.0000           5
iter:  18 10:54:48   -23.325040c -0.09  -4.97c   -0.0000           7
iter:  19 10:54:52   -23.301990  +0.83  -4.36c   -0.0000           6
iter:  20 10:54:55   -23.328070  -0.36  -4.45c   -0.0000           5
iter:  21 10:54:59   -23.330095  -1.16  -4.54c   -0.0000           6
iter:  22 10:55:03   -23.330069c -0.80  -4.55c   -0.0000           6
iter:  23 10:55:07   -23.323630  +0.25  -5.14c   -0.0000           7
iter:  24 10:55:10   -23.331054  -1.69  -3.62    -0.0000           4
iter:  25 10:55:13   -23.331162  -2.40  -4.73c   -0.0000           5
iter:  26 10:55:17   -23.331155c -1.69  -4.98c   -0.0000           6
iter:  27 10:55:21   -23.329565c -0.37  -3.77    -0.0000           6
iter:  28 10:55:22   -23.331178c -1.45  -3.83    -0.0000           1
iter:  29 10:55:26   -23.331338c -2.38  -4.33c   -0.0000           6
iter:  30 10:55:30   -23.331302c -1.73  -4.32c   -0.0000           6
iter:  31 10:55:33   -23.331257c -1.41  -3.60    -0.0000           6
iter:  32 10:55:38   -23.329886c -0.43  -4.73c   -0.0000           8
iter:  33 10:55:42   -23.331405c -1.82  -3.04    -0.0000           6
iter:  34 10:55:46   -23.331352c -1.31  -3.50    -0.0000           6
iter:  35 10:55:55   -23.327601c +0.01  -3.38    -0.0000          15
iter:  36 10:56:03   -23.250725  +1.28  -5.02c   -0.0000          12
iter:  37 10:56:11   -22.908750  +1.95  -4.60c   -0.0000          15
iter:  38 10:56:17   -22.342676  +2.31  -2.98    -0.0000          10
iter:  39 10:56:26   -22.538121  +1.69  -4.60c   +0.0000           9
iter:  40 10:56:29   -22.627071  +1.57  -3.07    +0.0000           5
iter:  41 10:56:35   -22.514614  +1.76  -2.69    -0.0000          10
iter:  42 10:56:42   -22.564889  +2.25  -0.94    -0.0000           1
iter:  43 10:56:51   -22.601905  +1.61  -1.85    +0.0000          10
iter:  44 10:56:58   -23.361523  -0.07  -4.05c   +0.0000           6
iter:  45 10:57:01   -23.389440  +0.56  -3.48    -0.0000           6
iter:  46 10:57:05   -23.161922  +1.69  -4.62c   +0.0000           6
iter:  47 10:57:09   -23.155914  +1.44  -3.89    +0.0000           6
iter:  48 10:57:13   -23.180048  +0.68  -3.92    +0.0000           6
iter:  49 10:57:18   -23.214286  +1.07  -4.50c   -0.0000           7
iter:  50 10:57:24   -23.371905  +1.01  -3.04    +0.0000          10
iter:  51 10:57:31   -21.014545  +2.65  -3.96    -0.0000           7
iter:  52 10:57:36   -21.843547  +2.40  -4.53c   -0.0000           8
iter:  53 10:57:47   -22.840159  +1.36  -3.06    +0.0000          16
iter:  54 10:57:53   -22.900107  +1.12  -4.79c   +0.0000          10
iter:  55 10:58:06   -22.945646  +1.42  -4.04c   +0.0000          23
iter:  56 10:58:14   -21.437029  +2.40  -4.72c   +0.0000          14
iter:  57 10:58:29   -22.526817  +1.47  -4.57c   +0.0000          25
iter:  58 10:58:45   -23.047480  +0.58  -4.51c   +0.0000          28
iter:  59 10:59:00   -22.874504  +1.37  -4.22c   -0.0000          26
iter:  60 10:59:14   -23.035125  +0.46  -4.68c   +0.0000          25
iter:  61 10:59:29   -23.113974  +0.17  -3.96    +0.0000          24
iter:  62 10:59:49   -23.061031  +1.35  -4.81c   -0.0000          36
iter:  63 11:00:08   -22.686846  +2.03  -4.58c   -0.0000          27
iter:  64 11:00:24   -23.120133  +0.88  -4.05c   -0.0000          28
iter:  65 11:00:30   -23.153118  +1.57  -1.80    +0.0000          10
iter:  66 11:00:40   -23.158557  +1.37  -3.94    -0.0000          10
iter:  67 11:00:48   -23.257956  -0.43  -4.48c   -0.0000          14
iter:  68 11:00:54   -23.186566  +1.23  -4.49c   -0.0000           9
iter:  69 11:01:00   -23.242859  +0.76  -3.51    -0.0000          10
iter:  70 11:01:07   -23.237127  +1.06  -4.14c   -0.0000          12
iter:  71 11:02:06   -23.258226  +0.68  -1.82    -0.0000         101
iter:  72 11:02:13   -23.281089  +0.33  -4.14c   -0.0000          12
iter:  73 11:02:22   -23.197009  +1.29  -4.55c   -0.0000          15
iter:  74 11:02:30   -23.290885  +0.28  -3.76    -0.0000          14
iter:  75 11:02:38   -23.306522  -0.65  -3.32    -0.0000          13
iter:  76 11:02:46   -23.290551  +0.76  -3.40    -0.0000          14
iter:  77 11:02:54   -23.312360  -0.32  -3.45    -0.0000          14
iter:  78 11:02:58   -23.312995  -0.02  -4.15c   -0.0000           6
iter:  79 11:03:06   -23.265573  +1.01  -3.90    -0.0000          14
iter:  80 11:03:13   -22.954902  +1.74  -3.87    -0.0000          11
iter:  81 11:03:19   -23.294244  +0.77  -4.01c   -0.0000          10
iter:  82 11:03:26   -23.275795  +1.00  -3.91    -0.0000          12
iter:  83 11:03:36   -23.326821  -0.96  -2.90    -0.0000          17
iter:  84 11:03:44   -23.319783  +0.17  -3.74    -0.0000          14
iter:  85 11:03:50   -23.326728  -0.73  -4.18c   -0.0000           9
iter:  86 11:04:02   -23.327238  -0.78  -4.18c   -0.0000          22
iter:  87 11:04:09   -23.328162c -1.08  -4.21c   -0.0000          12
iter:  88 11:04:18   -23.326292c -0.17  -3.75    -0.0000          15
iter:  89 11:04:26   -23.328868c -0.82  -3.58    -0.0000          13
iter:  90 11:04:34   -23.327835c -0.38  -3.37    -0.0000          14
iter:  91 11:04:42   -23.329552c -1.08  -4.27c   -0.0000          13
iter:  92 11:04:51   -23.329830c -1.57  -3.48    -0.0000          16
iter:  93 11:04:56   -23.329925c -1.47  -4.20c   -0.0000           8
iter:  94 11:05:03   -23.329751c -1.26  -3.77    -0.0000          13
iter:  95 11:05:12   -23.330090c -1.23  -1.90    -0.0000          14
iter:  96 11:05:20   -23.329655c -0.66  -4.50c   -0.0000          13
iter:  97 11:05:29   -23.330367c -1.71  -3.96    -0.0000          15
iter:  98 11:05:35   -23.329303c -0.53  -3.34    -0.0000          10
iter:  99 11:05:45   -23.330415c -1.67  -4.45c   -0.0000          15
iter: 100 11:05:49   -23.328164c -0.23  -4.28c   -0.0000           7
iter: 101 11:05:56   -23.330608c -1.56  -3.47    -0.0000          12
iter: 102 11:06:01   -23.330686c -1.65  -3.16    -0.0000           7
iter: 103 11:06:09   -23.330535c -1.32  -3.32    -0.0000          14
iter: 104 11:06:11   -23.330758c -1.95  -4.41c   -0.0000           4
iter: 105 11:06:19   -23.329407c -1.10  -4.25c   -0.0000          13
iter: 106 11:06:26   -23.330810c -1.99  -4.31c   -0.0000          11
iter: 107 11:06:34   -23.330628c -1.83  -4.77c   -0.0000          15
iter: 108 11:06:41   -23.330938c -2.34  -3.81    -0.0000          11
iter: 109 11:06:50   -23.330767c -1.45  -3.75    -0.0000          15
iter: 110 11:06:54   -23.330985c -2.59  -3.58    -0.0000           7
iter: 111 11:07:02   -23.330732c -2.01  -3.05    -0.0000          14
iter: 112 11:07:09   -23.330958c -2.59  -4.12c   -0.0000          11
iter: 113 11:07:17   -23.330867c -1.99  -3.66    -0.0000          15
iter: 114 11:07:24   -23.331010c -2.91  -3.79    -0.0000          11
iter: 115 11:07:32   -23.330959c -2.18  -3.82    -0.0000          13
iter: 116 11:07:36   -23.331019c -2.73  -3.51    -0.0000           7
iter: 117 11:07:43   -23.330971c -2.15  -3.13    -0.0000          12
iter: 118 11:07:48   -23.331030c -2.77  -3.90    -0.0000           9
iter: 119 11:07:59   -23.331014c -2.74  -4.46c   -0.0000          16
iter: 120 11:08:02   -23.331041c -2.88  -3.14    -0.0000           6
iter: 121 11:08:10   -23.330970c -2.12  -2.75    -0.0000          14
iter: 122 11:08:15   -23.331042c -2.62  -3.38    -0.0000           7
iter: 123 11:08:22   -23.331001c -2.49  -3.68    -0.0000          10
iter: 124 11:08:26   -23.331055c -2.65  -3.08    -0.0000           6
iter: 125 11:08:35   -23.330872c -1.76  -3.21    -0.0000          15
iter: 126 11:08:40   -23.331048c -2.52  -3.47    -0.0000           7
iter: 127 11:08:48   -23.330903c -2.24  -4.85c   -0.0000          15
iter: 128 11:08:54   -23.331052c -2.81  -3.69    -0.0000          10
iter: 129 11:09:02   -23.330958c -2.17  -4.50c   -0.0000          12
iter: 130 11:09:06   -23.331072c -2.68  -3.29    -0.0000           7
iter: 131 11:09:13   -23.330877c -1.52  -2.85    -0.0000          12
iter: 132 11:09:19   -23.331074c -2.70  -3.48    -0.0000           8
iter: 133 11:09:26   -23.331054c -3.06  -3.50    -0.0000          12
iter: 134 11:09:30   -23.331091c -2.91  -3.36    -0.0000           6
iter: 135 11:09:40   -23.329951c -0.80  -3.63    -0.0000          14
iter: 136 11:09:46   -23.331052c -2.74  -4.53c   -0.0000          10
iter: 137 11:09:55   -23.330976c -2.51  -4.11c   -0.0000          15
iter: 138 11:10:00   -23.331098c -2.91  -3.30    -0.0000           8
iter: 139 11:10:07   -23.330914c -1.58  -3.85    -0.0000          13
iter: 140 11:10:12   -23.331094c -2.72  -3.27    -0.0000           7
iter: 141 11:10:18   -23.331051c -2.48  -2.84    -0.0000          10
iter: 142 11:10:24   -23.331111c -3.28  -3.40    -0.0000          11
iter: 143 11:10:32   -23.331095c -2.64  -3.55    -0.0000          14
iter: 144 11:10:35   -23.331119c -2.72  -4.17c   -0.0000           4
iter: 145 11:10:43   -23.324482  -0.06  -4.30c   -0.0000          14
iter: 146 11:10:50   -23.330165  -0.80  -4.00c   -0.0000          12
iter: 147 11:10:58   -23.314254  +0.43  -3.91    -0.0000          14
iter: 148 11:11:04   -23.329500  -0.71  -4.06c   +0.0000           9
iter: 149 11:11:10   -23.308319  +0.45  -3.76    +0.0000          11
iter: 150 11:11:17   -23.318066  +0.41  -3.57    +0.0000          11
iter: 151 11:12:17   -23.304129  +0.90  -1.87    -0.0000         101
iter: 152 11:13:22   -23.371004  +1.05  -1.80    -0.0000          10
iter: 153 11:13:33   -23.269213  +0.72  -4.51c   +0.0000          11
iter: 154 11:13:38   -23.308131  +0.11  -4.61c   +0.0000           8
iter: 155 11:13:42   -23.299379  +0.58  -3.80    +0.0000           7
iter: 156 11:13:49   -23.262797  +0.44  -4.06c   +0.0000          11
iter: 157 11:13:54   -23.293150  -1.42  -3.33    +0.0000           8
iter: 158 11:14:00   -23.459028  -0.99  -3.00    +0.0000          10
iter: 159 11:14:08   -23.207308  +1.39  -4.19c   +0.0000           8
iter: 160 11:14:14   -23.317083  -0.71  -3.64    +0.0000           9
iter: 161 11:14:18   -23.309634  +0.42  -3.72    +0.0000           6
iter: 162 11:14:23   -23.297881  +0.79  -4.55c   +0.0000           9
iter: 163 11:14:29   -23.321491  +0.25  -4.33c   +0.0000          10
iter: 164 11:14:35   -23.322771  +0.18  -3.98    -0.0000           9
iter: 165 11:14:38   -23.328747  -0.37  -3.82    -0.0000           6
iter: 166 11:14:45   -23.329083  -0.65  -3.87    -0.0000           8
iter: 167 11:14:49   -23.329732c -0.64  -4.05c   -0.0000           7
iter: 168 11:14:54   -23.317905  +0.47  -3.92    -0.0000           8
iter: 169 11:14:59   -23.330801  -2.37  -4.10c   +0.0000           8
iter: 170 11:15:03   -23.330835  -2.32  -4.37c   +0.0000           6
iter: 171 11:15:08   -23.329847c -0.59  -3.62    -0.0000           9
iter: 172 11:15:12   -23.329551c -0.45  -3.89    -0.0000           7
iter: 173 11:15:17   -23.329336c -0.39  -4.01c   -0.0000           7
iter: 174 11:15:23   -23.330357c -0.77  -4.09c   -0.0000          10
iter: 175 11:15:28   -23.330778c -1.07  -4.06c   -0.0000           6
iter: 176 11:15:33   -23.331114c -2.58  -3.33    -0.0000           8
iter: 177 11:15:36   -23.331134c -2.09  -4.03c   -0.0000           6
iter: 178 11:15:40   -23.330735c -0.99  -3.74    -0.0000           6
iter: 179 11:15:44   -23.331185c -2.79  -4.11c   -0.0000           6
iter: 180 11:15:46   -23.331199c -4.12  -4.52c   -0.0000           3
iter: 181 11:15:51   -23.331173c -1.99  -4.31c   -0.0000           8
iter: 182 11:15:55   -23.331115c -1.55  -3.71    -0.0000           6
iter: 183 11:15:59   -23.331055c -1.39  -3.59    -0.0000           8
iter: 184 11:16:03   -23.331243c -3.05  -3.04    -0.0000           5
iter: 185 11:16:06   -23.331248c -3.39  -4.02c   -0.0000           6
iter: 186 11:16:08   -23.331251c -3.16  -4.36c   -0.0000           2
iter: 187 11:16:12   -23.331242c -2.32  -3.61    -0.0000           7
iter: 188 11:16:17   -23.331206c -1.87  -4.22c   -0.0000           7
iter: 189 11:16:19   -23.331270c -4.04  -4.18c   -0.0000           3
iter: 190 11:16:21   -23.331270c -3.58  -4.48c   -0.0000           3
iter: 191 11:16:23   -23.331264c -2.66  -4.66c   -0.0000           3
iter: 192 11:16:26   -23.331204c -1.81  -4.55c   -0.0000           4
iter: 193 11:16:28   -23.331274c -3.46  -4.32c   -0.0000           3
iter: 194 11:16:30   -23.331276c -4.03  -4.63c   -0.0000           3
iter: 195 11:16:32   -23.331271c -2.80  -4.49c   -0.0000           3
iter: 196 11:16:34   -23.331274c -2.97  -4.31c   -0.0000           3
iter: 197 11:16:39   -23.331199c -1.77  -4.24c   -0.0000           7
iter: 198 11:16:42   -23.331279c -3.26  -4.48c   -0.0000           4
iter: 199 11:16:46   -23.331271c -2.76  -3.34    -0.0000           6
iter: 200 11:16:48   -23.331280c -4.78  -4.55c   -0.0000           4
iter: 201 11:16:53   -23.331253c -2.29  -4.03c   -0.0000           7
iter: 202 11:16:55   -23.331280c -3.57  -4.39c   -0.0000           4
iter: 203 11:17:00   -23.331253c -2.36  -3.80    -0.0000           8
iter: 204 11:17:04   -23.331280c -5.04c -3.30    -0.0000           6
iter: 205 11:17:07   -23.331281c -4.18  -4.46c   -0.0000           4
iter: 206 11:17:12   -23.331228c -2.15  -4.75c   -0.0000           8
iter: 207 11:17:16   -23.331279c -4.08  -3.74    -0.0000           7
iter: 208 11:17:20   -23.331235c -1.99  -4.53c   -0.0000           4
iter: 209 11:17:23   -23.331278c -3.55  -3.56    -0.0000           6
iter: 210 11:17:26   -23.331263c -2.41  -4.72c   -0.0000           4
iter: 211 11:17:30   -23.331275c -3.02  -4.24c   -0.0000           7
iter: 212 11:17:32   -23.331281c -4.57  -4.69c   -0.0000           3
iter: 213 11:17:37   -23.331277c -3.32  -4.28c   -0.0000           7
iter: 214 11:17:39   -23.331281c -4.46  -4.41c   -0.0000           3
iter: 215 11:17:43   -23.331244c -2.37  -3.79    -0.0000           7
iter: 216 11:17:48   -23.331278c -3.13  -3.96    -0.0000           7
iter: 217 11:17:52   -23.331181c -1.66  -4.15c   -0.0000           8
iter: 218 11:17:56   -23.331280c -3.91  -3.42    -0.0000           6
iter: 219 11:17:58   -23.331281c -4.10  -4.65c   -0.0000           2
iter: 220 11:17:59   -23.331280c -3.55  -4.40c   -0.0000           2
iter: 221 11:18:03   -23.331277c -3.65  -3.53    -0.0000           6
iter: 222 11:18:06   -23.331280c -4.67  -4.70c   -0.0000           4
iter: 223 11:18:11   -23.330890c -1.22  -3.51    -0.0000           9
iter: 224 11:18:16   -23.331276c -3.02  -3.91    -0.0000           8
iter: 225 11:18:18   -23.331259c -2.33  -3.82    -0.0000           3
iter: 226 11:18:20   -23.331281c -4.15  -4.09c   -0.0000           3
iter: 227 11:18:22   -23.331281c -4.65  -4.59c   -0.0000           3
iter: 228 11:18:26   -23.331279c -4.16  -4.27c   -0.0000           6
iter: 229 11:18:28   -23.331281c -4.69  -4.70c   -0.0000           2
iter: 230 11:18:33   -23.331114c -1.59  -3.93    -0.0000           9
iter: 231 11:18:38   -23.331275c -2.87  -3.73    -0.0000           7
iter: 232 11:18:40   -23.331255c -2.22  -4.42c   -0.0000           3
iter: 233 11:18:44   -23.331272c -2.82  -3.55    -0.0000           6
iter: 234 11:18:46   -23.331264c -2.42  -4.59c   -0.0000           3
iter: 235 11:18:48   -23.331267c -2.46  -4.59c   -0.0000           4
iter: 236 11:18:54   -23.331021c -1.44  -4.55c   -0.0000           9
iter: 237 11:18:58   -23.331264c -2.46  -3.83    -0.0000           7
iter: 238 11:19:02   -23.330651c -0.87  -4.15c   -0.0000           7
iter: 239 11:19:07   -23.331280c -3.38  -4.06c   -0.0000           7
iter: 240 11:19:10   -23.331281c -3.97  -3.93    -0.0000           5
iter: 241 11:19:11   -23.331281c -5.17c -5.50c   -0.0000           1

Occupied states converged after 485 e/g evaluations
Unoccupied states are not converged.

Converged after 241 iterations.

Dipole moment: (0.000118, -0.000432, -0.000565) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.163772)
   1 C  ( 0.000000,  0.000000, -0.163768)
   2 H  ( 0.000000,  0.000000,  0.005750)
   3 H  ( 0.000000,  0.000000,  0.005750)
   4 H  ( 0.000000,  0.000000,  0.005750)
   5 H  ( 0.000000,  0.000000,  0.005749)

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

Kinetic:        +31.972303
Potential:      -32.429170
External:        +0.000000
XC:             -22.962955
Entropy (-ST):   +0.000000
Local:           +0.088541
SIC:             +0.000000
--------------------------
Free energy:    -23.331281
Extrapolated:   -23.331281

Spin contamination: 1.021423 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -24.14369    1.00000    -24.99823    1.00000
    1    -18.84040    1.00000    -19.25052    1.00000
    2    -16.36821    1.00000    -16.53440    1.00000
    3    -15.24182    1.00000    -15.48741    1.00000
    4    -13.10632    1.00000    -13.17055    1.00000
    5    -11.17676    0.00000    -13.15691    1.00000
    6     -4.95902    0.00000     -6.25946    0.00000
    7     -2.31840    0.00000     -1.59291    0.00000
    8     -1.70393    0.00000     -0.48266    0.00000
    9     -1.55231    0.00000      0.00435    0.00000
   10     -1.04677    1.00000      0.02146    0.00000
   11     -0.74349    0.00000      0.71426    0.00000
   12     -0.67576    0.00000      0.79679    0.00000
   13      0.76383    0.00000      0.90234    0.00000
   14      1.62815    0.00000      0.95698    0.00000
   15     15.01743    0.00000      1.47832    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.031     0.031   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.507     0.001   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.039     0.039   0.0% |
 Hartree integrate/restrict:                 0.018     0.018   0.0% |
 Poisson:                                    0.111     0.003   0.0% |
  Communicate from 1D:                       0.023     0.023   0.0% |
  Communicate from 2D:                       0.021     0.021   0.0% |
  Communicate to 1D:                         0.021     0.021   0.0% |
  Communicate to 2D:                         0.021     0.021   0.0% |
  FFT 1D:                                    0.008     0.008   0.0% |
  FFT 2D:                                    0.013     0.013   0.0% |
 XC 3D grid:                                 0.334     0.334   0.0% |
 vbar:                                       0.003     0.003   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1544.640     1.151   0.1% |
 Apply hamiltonian:                          0.041     0.041   0.0% |
 Density:                                    0.023     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.019     0.019   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.003     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                1542.403    17.788   1.1% |
  Get Search Direction:                     73.034    73.034   4.7% |-|
  Inner loop:                             1446.739    54.557   3.5% ||
   Energy and gradients:                   132.145    10.605   0.7% |
    Unitary gradients:                      21.459    21.459   1.4% ||
    e/g grid calculations:                 100.081     9.259   0.6% |
     Apply hamiltonian:                     90.822    90.822   5.8% |-|
   Unitary matrix:                           1.226     1.226   0.1% |
   Update Kohn-Sham energy:               1258.811     0.119   0.0% |
    Density:                                64.525     0.058   0.0% |
     Atomic density matrices:                6.541     6.541   0.4% |
     Mix:                                   48.359    48.359   3.1% ||
     Multipole moments:                      0.787     0.787   0.1% |
     Pseudo density:                         8.780     8.732   0.6% |
      Symmetrize density:                    0.048     0.048   0.0% |
    Hamiltonian:                          1194.167     3.073   0.2% |
     Atomic:                                 0.523     0.515   0.0% |
      XC Correction:                         0.008     0.008   0.0% |
     Calculate atomic Hamiltonians:          0.846     0.846   0.1% |
     Communicate:                           91.200    91.200   5.9% |-|
     Hartree integrate/restrict:            43.039    43.039   2.8% ||
     New Kinetic Energy:                    33.853    33.853   2.2% ||
     Poisson:                              248.443     8.566   0.6% |
      Communicate from 1D:                  52.250    52.250   3.4% ||
      Communicate from 2D:                  46.726    46.726   3.0% ||
      Communicate to 1D:                    42.060    42.060   2.7% ||
      Communicate to 2D:                    54.755    54.755   3.5% ||
      FFT 1D:                               19.114    19.114   1.2% |
      FFT 2D:                               24.973    24.973   1.6% ||
     XC 3D grid:                           767.830   767.830  49.5% |-------------------|
     vbar:                                   5.360     5.360   0.3% |
  Orthonormalize:                            4.842     0.111   0.0% |
   calc_s_matrix:                            0.854     0.854   0.1% |
   inverse-cholesky:                         0.850     0.850   0.1% |
   projections:                              0.074     0.074   0.0% |
   rotate_psi_s:                             2.953     2.953   0.2% |
 Hamiltonian:                                0.458     0.001   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.000     0.000   0.0% |
  Communicate:                               0.036     0.036   0.0% |
  Hartree integrate/restrict:                0.016     0.016   0.0% |
  New Kinetic Energy:                        0.011     0.011   0.0% |
  Poisson:                                   0.093     0.004   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.017     0.017   0.0% |
   Communicate to 1D:                        0.016     0.016   0.0% |
   Communicate to 2D:                        0.020     0.020   0.0% |
   FFT 1D:                                   0.008     0.008   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.297     0.297   0.0% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.021     0.000   0.0% |
  Orthonormalize:                            0.021     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.005     0.005   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.012     0.012   0.0% |
 Subspace diag:                              0.543     0.004   0.0% |
  calc_h_matrix:                             0.401     0.056   0.0% |
   Apply hamiltonian:                        0.345     0.345   0.0% |
  diagonalize:                               0.025     0.025   0.0% |
  rotate_psi:                                0.114     0.114   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       7.467     7.467   0.5% |
-------------------------------------------------------------------
Total:                                              1552.646 100.0%

Memory usage: 679.03 MiB
Date: Fri Sep 22 11:19:13 2023
