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

User:   aes38@compute-59
Date:   Fri Sep 22 10:53:26 2023
Arch:   x86_64
Pid:    1272664
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: 188.71 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-06}
  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-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: 252.33 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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

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 10:53:40   -22.468435  +0.19  -3.95    -2.0000           6
iter:   2 10:53:43   -22.862680  -0.64  -4.81c   -2.0000           6
iter:   3 10:53:47   -22.903940  -0.97  -3.84    -2.0000           5
iter:   4 10:53:54   -22.960375  -0.69  -3.54    -2.0000          12
iter:   5 10:53:59   -22.942051  +0.65  -4.25c   -2.0000           9
iter:   6 10:54:03   -23.055058  +0.84  -4.28c   -2.0000           6
iter:   7 10:54:08   -22.738581  +2.02  -4.34c   -2.0000           8
iter:   8 10:54:14   -23.111874  +1.50  -4.50c   -2.0000          11
iter:   9 10:54:18   -23.239077  +0.82  -4.56c   -2.0000           6
iter:  10 10:54:23   -23.260977  +0.69  -3.34    -2.0000           9
iter:  11 10:54:28   -23.089741  +1.69  -4.49c   -2.0000           7
iter:  12 10:54:33   -23.291621  +0.61  -4.72c   -2.0000           7
iter:  13 10:54:37   -23.304954  +0.58  -4.64c   -2.0000           7
iter:  14 10:54:40   -23.309834  +0.65  -3.91    -2.0000           5
iter:  15 10:54:45   -23.159521  +1.60  -4.81c   -2.0000           8
iter:  16 10:54:49   -23.331010  -0.41  -4.42c   -2.0000           6
iter:  17 10:54:53   -23.333665  -1.29  -4.52c   -2.0000           6
iter:  18 10:54:57   -23.332486c -0.08  -5.16c   -2.0000           7
iter:  19 10:55:01   -23.312124  +0.78  -4.54c   -2.0000           6
iter:  20 10:55:04   -23.335154  -0.31  -4.13c   -2.0000           5
iter:  21 10:55:09   -23.337417  -1.09  -4.91c   -2.0000           8
iter:  22 10:55:12   -23.337388c -0.76  -4.50c   -2.0000           5
iter:  23 10:55:16   -23.327139  +0.43  -4.04c   -2.0000           6
iter:  24 10:55:17   -23.338358  -1.47  -3.42    -2.0000           1
iter:  25 10:55:20   -23.338544  -2.60  -4.20c   -2.0000           5
iter:  26 10:55:24   -23.338418c -1.30  -4.39c   -2.0000           6
iter:  27 10:55:27   -23.337669c -0.59  -2.46    -2.0000           6
iter:  28 10:55:31   -23.338510c -1.18  -4.66c   -2.0000           6
iter:  29 10:55:35   -23.338830c -1.83  -5.14c   -2.0000           7
iter:  30 10:55:40   -23.338452c -0.83  -4.32c   -2.0000           8
iter:  31 10:55:45   -23.334019c +0.10  -4.44c   -2.0000           8
iter:  32 10:55:51   -23.264311  +1.17  -3.77    -2.0000          10
iter:  33 10:55:56   -23.293830  +0.95  -4.27c   -2.0000           8
iter:  34 10:56:03   -23.203837  +1.49  -4.35c   -2.0000          10
iter:  35 10:56:07   -23.314294  +0.77  -3.90    -2.0000           8
iter:  36 10:56:13   -23.226959  +1.53  -4.54c   -2.0000          10
iter:  37 10:56:20   -23.333722  +1.20  -3.10    -2.0000          11
iter:  38 10:56:25   -23.384699  +0.82  -3.03    -2.0000           9
iter:  39 10:56:31   -22.532994  +2.04  -1.81    -2.0000          10
iter:  40 10:56:39   -22.228903  +2.18  -3.70    -2.0000           9
iter:  41 10:56:45   -22.803707  +1.33  -5.74c   -2.0000          10
iter:  42 10:56:52   -23.430167  +0.56  -4.30c   -2.0000           5
iter:  43 10:56:54   -23.448837  -0.17  -2.80    -2.0000           3
iter:  44 10:56:56   -23.455285  -0.46  -3.98    -2.0000           4
iter:  45 10:57:03   -23.431874  +0.86  -2.25    -2.0000           9
iter:  46 10:57:06   -23.136029  +1.79  -3.86    -2.0000           5
iter:  47 10:57:15   -19.928393  +2.84  -3.59    -2.0000          14
iter:  48 10:57:21   -21.380779  +2.56  -2.87    -2.0000          11
iter:  49 10:57:26   -22.993803  +2.04  -3.85    -2.0000           8
iter:  50 10:57:29   -23.192683  +1.81  -4.25c   -2.0000           5
iter:  51 10:57:34   -23.469056  +0.62  -4.44c   -2.0000           8
iter:  52 10:57:39   -23.466649  +0.82  -4.24c   -2.0000           8
iter:  53 10:57:43   -23.188185  +1.80  -4.19c   -2.0000           6
iter:  54 10:57:49   -22.750775  +1.90  -4.09c   -2.0000          10
iter:  55 10:57:58   -22.516428  +1.56  -4.28c   -2.0000          12
iter:  56 10:58:07   -22.790159  +0.43  -2.59    -2.0000          15
iter:  57 10:58:13   -22.691048  +1.07  -3.87    -2.0000          10
iter:  58 10:58:20   -22.632060  +1.73  -1.06    -2.0000           1
iter:  59 10:58:28   -22.888636  -0.41  -3.45    -2.0000           5
iter:  60 10:58:34   -22.967810  +1.21  -2.95    -2.0000          10
iter:  61 10:58:43   -22.878070  +0.15  -3.20    -2.0000           6
iter:  62 10:58:56   -22.790676  +1.30  -3.25    -2.0000          24
iter:  63 10:59:02   -21.467691  +2.31  -1.80    -2.0000          10
iter:  64 10:59:10   -22.819931  +1.46  -3.24    -2.0000           6
iter:  65 10:59:14   -22.932720  +0.91  -3.41    -2.0000           6
iter:  66 10:59:22   -22.761509  +1.82  -4.03c   -2.0000          14
iter:  67 10:59:26   -22.944741  +1.45  -3.99    -2.0000           6
iter:  68 10:59:32   -22.963291  +1.53  -4.74c   -2.0000          10
iter:  69 10:59:38   -23.015819  +1.44  -5.54c   -2.0000          10
iter:  70 10:59:43   -22.138634  +2.25  -4.76c   -2.0000           9
iter:  71 10:59:50   -23.143967  +0.53  -5.32c   -2.0000          12
iter:  72 10:59:57   -23.137693  +1.04  -5.15c   -2.0000          12
iter:  73 11:00:04   -23.147530  +1.31  -5.05c   -2.0000          11
iter:  74 11:00:13   -23.124128  +1.53  -5.14c   -2.0000          15
iter:  75 11:00:21   -22.174156  +2.36  -5.46c   -2.0000          12
iter:  76 11:00:29   -23.312858  +0.06  -4.50c   -2.0000          13
iter:  77 11:00:36   -23.320417  -1.13  -4.69c   -2.0000          12
iter:  78 11:00:43   -23.323954  -0.54  -5.01c   -2.0000          12
iter:  79 11:00:50   -23.102312  +1.62  -5.76c   -2.0000          13
iter:  80 11:00:57   -23.328486  -0.39  -4.93c   -2.0000          12
iter:  81 11:01:03   -23.331659  -2.05  -4.48c   -2.0000          10
iter:  82 11:01:13   -23.331703c -0.56  -4.88c   -2.0000          17
iter:  83 11:01:25   -23.306148  +0.76  -3.07    -2.0000          19
iter:  84 11:01:35   -23.332184  -0.44  -5.40c   -2.0000          18
iter:  85 11:01:44   -23.334144  -2.24  -4.46c   -2.0000          16
iter:  86 11:01:52   -23.332630c -0.42  -4.87c   -2.0000          14
iter:  87 11:01:59   -23.333664c -0.60  -5.35c   -2.0000          12
iter:  88 11:02:09   -23.323991  +0.29  -5.10c   -2.0000          18
iter:  89 11:02:18   -23.335493  -1.59  -5.21c   -2.0000          15
iter:  90 11:02:25   -23.335681  -1.63  -5.35c   -2.0000          11
iter:  91 11:02:34   -23.330910c +0.04  -4.03c   -2.0000          15
iter:  92 11:02:41   -23.336230c -2.07  -5.22c   -2.0000          12
iter:  93 11:02:48   -23.336279c -1.56  -5.53c   -2.0000          11
iter:  94 11:02:52   -23.336350c -1.15  -4.67c   -2.0000           7
iter:  95 11:03:02   -23.322462  +0.47  -4.53c   -2.0000          17
iter:  96 11:03:13   -23.336734  -1.16  -4.42c   -2.0000          18
iter:  97 11:03:20   -23.337120  -2.56  -5.10c   -2.0000          12
iter:  98 11:03:29   -23.336891c -1.03  -4.72c   -2.0000          16
iter:  99 11:03:39   -23.336329c -0.60  -4.63c   -2.0000          16
iter: 100 11:03:48   -23.337400c -1.46  -5.52c   -2.0000          16
iter: 101 11:03:58   -23.337548c -1.66  -4.53c   -2.0000          17
iter: 102 11:04:06   -23.337671c -1.91  -4.21c   -2.0000          14
iter: 103 11:04:16   -23.337100c -0.86  -4.17c   -2.0000          17
iter: 104 11:04:27   -23.337648c -1.27  -5.05c   -2.0000          18
iter: 105 11:04:37   -23.337731c -1.43  -4.57c   -2.0000          16
iter: 106 11:04:44   -23.337890c -1.88  -4.57c   -2.0000          11
iter: 107 11:04:54   -23.335683c -0.38  -4.55c   -2.0000          19
iter: 108 11:05:05   -23.337882c -1.51  -5.17c   -2.0000          18
iter: 109 11:05:16   -23.338023c -1.91  -5.15c   -2.0000          18
iter: 110 11:05:25   -23.338113c -2.75  -4.18c   -2.0000          17
iter: 111 11:05:36   -23.338126c -2.10  -4.49c   -2.0000          18
iter: 112 11:05:46   -23.338106c -1.78  -4.37c   -2.0000          18
iter: 113 11:05:55   -23.338185c -2.06  -5.01c   -2.0000          17
iter: 114 11:06:05   -23.337902c -1.16  -4.29c   -2.0000          17
iter: 115 11:06:15   -23.338289c -3.09  -4.95c   -2.0000          18
iter: 116 11:06:21   -23.338091c -1.38  -3.98    -2.0000           9
iter: 117 11:06:26   -23.338185c -1.59  -4.70c   -2.0000           9
iter: 118 11:06:38   -23.338269c -2.22  -4.97c   -2.0000          20
iter: 119 11:06:46   -23.338196c -1.59  -4.74c   -2.0000          15
iter: 120 11:06:56   -23.338306c -2.55  -4.95c   -2.0000          16
iter: 121 11:07:05   -23.338337c -3.13  -4.73c   -2.0000          16
iter: 122 11:07:14   -23.338345c -4.02  -5.39c   -2.0000          16
iter: 123 11:07:18   -23.338348c -3.50  -5.50c   -2.0000           6
iter: 124 11:07:27   -23.338308c -1.98  -4.33c   -2.0000          16
iter: 125 11:07:37   -23.338256c -1.67  -4.87c   -2.0000          17
iter: 126 11:07:46   -23.338364c -2.42  -4.68c   -2.0000          17
iter: 127 11:07:52   -23.338387c -3.66  -5.67c   -2.0000           9
iter: 128 11:08:02   -23.338375c -2.48  -5.13c   -2.0000          16
iter: 129 11:08:06   -23.338363c -2.13  -5.32c   -2.0000           7
iter: 130 11:08:16   -23.338189c -1.37  -4.63c   -2.0000          17
iter: 131 11:08:26   -23.338414c -3.43  -5.05c   -2.0000          17
iter: 132 11:08:29   -23.338417c -4.37  -4.05c   -2.0000           5
iter: 133 11:08:35   -23.338387c -2.25  -4.48c   -2.0000           9
iter: 134 11:08:38   -23.338419c -3.89  -4.44c   -2.0000           5
iter: 135 11:08:41   -23.338415c -2.89  -4.14c   -2.0000           5
iter: 136 11:08:51   -23.338410c -2.77  -4.50c   -2.0000          16
iter: 137 11:08:54   -23.338424c -3.62  -4.06c   -2.0000           5
iter: 138 11:09:04   -23.338259c -2.10  -4.12c   -2.0000          17
iter: 139 11:09:14   -23.338419c -3.52  -4.23c   -2.0000          16
iter: 140 11:09:23   -23.338410c -2.75  -4.40c   -2.0000          17
iter: 141 11:09:33   -23.338425c -5.14  -4.70c   -2.0000          16
iter: 142 11:09:35   -23.338426c -5.67  -5.32c   -2.0000           4
iter: 143 11:09:41   -23.338420c -3.11  -3.95    -2.0000           9
iter: 144 11:09:44   -23.338423c -3.21  -4.99c   -2.0000           6
iter: 145 11:09:50   -23.338422c -3.23  -3.59    -2.0000           9
iter: 146 11:09:53   -23.338427c -4.32  -4.82c   -2.0000           6
iter: 147 11:10:04   -23.338424c -4.00  -4.48c   -2.0000          16
iter: 148 11:10:09   -23.338428c -4.78  -4.49c   -2.0000           9
iter: 149 11:10:14   -23.338423c -3.58  -4.04c   -2.0000           9
iter: 150 11:10:21   -23.338428c -4.85  -4.96c   -2.0000          11
iter: 151 11:10:25   -23.338428c -5.13  -3.89    -2.0000           7
iter: 152 11:10:34   -23.338427c -4.33  -4.76c   -2.0000          15
iter: 153 11:10:36   -23.338428c -4.49  -4.82c   -2.0000           4
iter: 154 11:10:47   -23.337680c -1.33  -3.78    -2.0000          19
iter: 155 11:10:56   -23.338420c -3.37  -3.54    -2.0000          16
iter: 156 11:11:06   -23.338351c -2.14  -4.53c   -2.0000          17
iter: 157 11:11:15   -23.338428c -4.57  -4.41c   -2.0000          16
iter: 158 11:11:17   -23.338428c -5.07  -3.89    -2.0000           3
iter: 159 11:11:27   -23.338410c -3.29  -4.22c   -2.0000          16
iter: 160 11:11:36   -23.338428c -5.14  -5.07c   -2.0000          17
iter: 161 11:11:39   -23.338429c -5.33  -4.86c   -2.0000           4
iter: 162 11:11:48   -23.338235c -2.04  -4.45c   -2.0000          16
iter: 163 11:11:58   -23.338427c -4.37  -4.38c   -2.0000          17
iter: 164 11:12:07   -23.338424c -3.38  -4.09c   -2.0000          16
iter: 165 11:12:16   -23.338429c -5.53  -4.16c   -2.0000          14
iter: 166 11:12:17   -23.338429c -6.06c -5.64c   -2.0000           1

Occupied states converged after 1346 e/g evaluations
Unoccupied states are not converged.

Converged after 166 iterations.

Dipole moment: (0.000008, -0.000081, 0.000125) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.177065)
   1 C  ( 0.000000,  0.000000, -0.177063)
   2 H  ( 0.000000,  0.000000,  0.004768)
   3 H  ( 0.000000,  0.000000,  0.004767)
   4 H  ( 0.000000,  0.000000,  0.004767)
   5 H  ( 0.000000,  0.000000,  0.004768)

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

Kinetic:        +32.029418
Potential:      -32.468611
External:        +0.000000
XC:             -22.987782
Entropy (-ST):   +0.000000
Local:           +0.088546
SIC:             +0.000000
--------------------------
Free energy:    -23.338429
Extrapolated:   -23.338429

Spin contamination: 0.032155 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -24.10444    1.00000    -24.98991    1.00000
    1    -18.79599    1.00000    -19.24836    1.00000
    2    -16.30752    1.00000    -16.54846    1.00000
    3    -15.20616    1.00000    -15.47766    1.00000
    4    -13.03693    1.00000    -13.19388    1.00000
    5    -11.14403    0.00000    -13.14109    1.00000
    6     -4.88914    0.00000     -6.27744    0.00000
    7     -1.47248    0.00000     -2.39354    0.00000
    8     -0.43100    0.00000     -1.73738    0.00000
    9      0.01166    0.00000     -1.55801    0.00000
   10      0.10338    0.00000     -1.04701    1.00000
   11      0.70927    0.00000     -0.74469    0.00000
   12      0.80344    0.00000     -0.66286    0.00000
   13      0.89673    0.00000      0.00705    0.00000
   14      0.94614    0.00000     10.36412    0.00000
   15      1.44691    0.00000     35.09447    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.028     0.028   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.453     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:                                0.035     0.035   0.0% |
 Hartree integrate/restrict:                 0.018     0.018   0.0% |
 Poisson:                                    0.101     0.005   0.0% |
  Communicate from 1D:                       0.022     0.022   0.0% |
  Communicate from 2D:                       0.017     0.017   0.0% |
  Communicate to 1D:                         0.019     0.019   0.0% |
  Communicate to 2D:                         0.020     0.020   0.0% |
  FFT 1D:                                    0.007     0.007   0.0% |
  FFT 2D:                                    0.012     0.012   0.0% |
 XC 3D grid:                                 0.295     0.295   0.0% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1127.533     0.816   0.1% |
 Apply hamiltonian:                          0.037     0.037   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:                1125.779    12.244   1.1% |
  Get Search Direction:                     49.886    49.886   4.4% |-|
  Inner loop:                             1060.283    39.404   3.5% ||
   Energy and gradients:                    95.756     7.824   0.7% |
    Unitary gradients:                      16.238    16.238   1.4% ||
    e/g grid calculations:                  71.693     6.794   0.6% |
     Apply hamiltonian:                     64.899    64.899   5.7% |-|
   Unitary matrix:                           0.939     0.939   0.1% |
   Update Kohn-Sham energy:                924.183     0.098   0.0% |
    Density:                                48.162     0.044   0.0% |
     Atomic density matrices:                5.221     5.221   0.5% |
     Mix:                                   35.996    35.996   3.2% ||
     Multipole moments:                      0.357     0.357   0.0% |
     Pseudo density:                         6.544     6.506   0.6% |
      Symmetrize density:                    0.037     0.037   0.0% |
    Hamiltonian:                           875.923     2.420   0.2% |
     Atomic:                                 0.401     0.395   0.0% |
      XC Correction:                         0.006     0.006   0.0% |
     Calculate atomic Hamiltonians:          0.635     0.635   0.1% |
     Communicate:                           67.132    67.132   5.9% |-|
     Hartree integrate/restrict:            32.386    32.386   2.9% ||
     New Kinetic Energy:                    23.027    23.027   2.0% ||
     Poisson:                              179.793     6.175   0.5% |
      Communicate from 1D:                  37.152    37.152   3.3% ||
      Communicate from 2D:                  33.604    33.604   3.0% ||
      Communicate to 1D:                    30.389    30.389   2.7% ||
      Communicate to 2D:                    39.142    39.142   3.5% ||
      FFT 1D:                               14.506    14.506   1.3% ||
      FFT 2D:                               18.825    18.825   1.7% ||
     XC 3D grid:                           565.851   565.851  49.9% |-------------------|
     vbar:                                   4.279     4.279   0.4% |
  Orthonormalize:                            3.367     0.071   0.0% |
   calc_s_matrix:                            0.552     0.552   0.0% |
   inverse-cholesky:                         0.559     0.559   0.0% |
   projections:                              0.050     0.050   0.0% |
   rotate_psi_s:                             2.137     2.137   0.2% |
 Hamiltonian:                                0.453     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:                               0.035     0.035   0.0% |
  Hartree integrate/restrict:                0.017     0.017   0.0% |
  New Kinetic Energy:                        0.011     0.011   0.0% |
  Poisson:                                   0.091     0.003   0.0% |
   Communicate from 1D:                      0.018     0.018   0.0% |
   Communicate from 2D:                      0.017     0.017   0.0% |
   Communicate to 1D:                        0.016     0.016   0.0% |
   Communicate to 2D:                        0.019     0.019   0.0% |
   FFT 1D:                                   0.008     0.008   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.294     0.294   0.0% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.023     0.000   0.0% |
  Orthonormalize:                            0.023     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.007     0.007   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.013     0.013   0.0% |
 Subspace diag:                              0.401     0.002   0.0% |
  calc_h_matrix:                             0.288     0.041   0.0% |
   Apply hamiltonian:                        0.247     0.247   0.0% |
  diagonalize:                               0.019     0.019   0.0% |
  rotate_psi:                                0.093     0.093   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       5.047     5.047   0.4% |
-------------------------------------------------------------------
Total:                                              1133.062 100.0%

Memory usage: 603.35 MiB
Date: Fri Sep 22 11:12:20 2023
