
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
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 |__ |  _|___|_____|  23.9.2b1
 |___|_|             

User:   aes38@compute-25
Date:   Mon Oct  2 15:50:40 2023
Arch:   x86_64
Pid:    1122871
CWD:    /users/home/aes38/Rydberg/new/ethylene/TPSS/fromg/eighthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_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: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                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: TPSS

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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/C.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=5.5469 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.6719 Bohr: 2p-sz confined orbital
    #     l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.6719 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   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 TPSS 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: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 188.87 MiB
  Calculator: 42.81 MiB
    Density: 15.11 MiB
      Arrays: 15.00 MiB
      Localized functions: 0.10 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.40 MiB
      Arrays: 11.15 MiB
      XC: 1.24 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 15.30 MiB
      Arrays psit_nG: 13.23 MiB
      Eigensolver: 2.07 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

Number of atoms: 6
Number of atomic orbitals: 46
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: 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. 1. 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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/C.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=5.5469 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.6719 Bohr: 2p-sz confined orbital
    #     l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.6719 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   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: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 237.45 MiB
  Calculator: 42.81 MiB
    Density: 15.11 MiB
      Arrays: 15.00 MiB
      Localized functions: 0.10 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.40 MiB
      Arrays: 11.15 MiB
      XC: 1.24 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 15.30 MiB
      Arrays psit_nG: 13.23 MiB
      Eigensolver: 2.07 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

Number of atoms: 6
Number of atomic orbitals: 46
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
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 *            |                                                |  
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 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
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 |            .------------------------------------------------.  
 |           /                                                /   
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 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 C     10.000000   10.923542   11.892732    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.923542   10.563732    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.847084   12.456465    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   12.456465    ( 0.0000,  0.0000,  0.0000)
   4 H     10.000000   11.847084   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.847084    0.000000   144     0.1517
  3. axis:    no     0.000000    0.000000   22.456465   148     0.1517

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1517

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 15:51:12   -21.319014  +0.67  -4.83c   -2.0000           5
iter:   2 15:51:24   -23.486753  +0.44  -5.07c   -2.0000           5
iter:   3 15:51:38   -25.028542  +0.70  -4.91c   -2.0000           6
iter:   4 15:51:54   -25.900522  +1.61  -4.98c   -2.0000           7
iter:   5 15:52:13   -23.831646  +2.79  -4.78c   -2.0000           8
iter:   6 15:52:29   -22.673321  +2.94  -5.36c   -2.0000           7
iter:   7 15:52:48   -20.901613  +3.07  -3.68    -2.0000           8
iter:   8 15:53:00   -18.786267  +3.15  -4.50c   -2.0000           5
iter:   9 15:53:19   -16.188965  +3.23  -5.27c   -2.0000           8
iter:  10 15:53:40   -13.161501  +3.31  -4.48c   -2.0000           9
iter:  11 15:54:03    -4.845921  +3.55  -5.29c   -2.0000          10
iter:  12 15:54:29     8.311056  +3.78  -5.25c   -2.0000          11
iter:  13 15:54:57    28.555597  +4.01  -4.81c   -2.0000          12
iter:  14 15:55:27    57.849757  +4.21  -5.57c   -2.0000          13
iter:  15 15:56:01    98.421536  +4.39  -5.15c   -2.0000          15
iter:  16 15:56:32   151.807155  +4.54  -4.87c   -2.0000          13
iter:  17 15:57:06   217.946911  +4.68  -4.07c   -2.0000          15
iter:  18 15:57:45   294.657887  +4.79  -4.69c   -2.0000          17
iter:  19 15:58:56   378.482004  +4.88  -3.64    -2.0000          31
iter:  20 15:59:58   468.332746  +4.96  -4.52c   -2.0000          27
iter:  21 16:00:53   578.667210  +5.04  -5.46c   -2.0000          24
iter:  22 16:01:16   723.053688  +5.16  -3.75    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  23 16:01:47   367.142218  +4.88  -5.47c   -2.0000           8
iter:  24 16:02:19   123.578298  +4.45  -4.88c   -2.0000          14
iter:  25 16:03:20    32.007402  +3.94  -4.59c   -2.0000          27
iter:  26 16:05:50    16.708495  +3.73  -4.68c   -2.0000          66
iter:  27 16:08:52    -0.402006  +3.28  -1.93    -2.0000          80
MOM has detected variational collapse, occupied orbitals have changed
iter:  28 16:10:05   -11.822337  +2.38  -4.99c   -2.0000          11
iter:  29 16:10:51    -3.471708  +3.45  -4.01c   -2.0000          20
iter:  30 16:12:02     9.646937  +3.77  -3.73    -2.0000          31
iter:  31 16:14:01    24.105320  +3.91  -3.64    -2.0000          52
iter:  32 16:14:47    35.086170  +3.97  -1.93    -2.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter:  33 16:15:13    14.245984  +3.85  -1.00    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  34 16:15:38    32.025860  +4.02  -1.02    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  35 16:17:01   -24.900215  +2.72  -4.97c   -2.0000          27
iter:  36 16:17:47   -25.573300  +2.65  -5.17c   -2.0000          20
iter:  37 16:18:50   -26.947830  +2.51  -3.65    -2.0000          28
iter:  38 16:19:36   -12.064454  +2.73  -2.29    -2.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter:  39 16:20:18   -26.721481  +1.88  -4.56c   -2.0000           9
iter:  40 16:20:39   -27.106856  +1.76  -4.68c   -2.0000           9
iter:  41 16:20:58   -27.465597  +1.12  -5.17c   -2.0000           8
iter:  42 16:21:16   -27.521248  +1.23  -5.06c   -2.0000           8
iter:  43 16:21:35   -27.601841  +0.97  -4.99c   -2.0000           8
iter:  44 16:21:54   -27.540390  +1.38  -5.09c   -2.0000           8
iter:  45 16:22:11   -27.662377  +0.47  -4.78c   -2.0000           7
iter:  46 16:22:29   -27.686808  +0.19  -5.05c   -2.0000           8
iter:  47 16:22:46   -27.688654  +0.42  -3.64    -2.0000           7
iter:  48 16:23:02   -27.682792c +0.63  -4.54c   -2.0000           7
iter:  49 16:23:19   -27.703565  +0.15  -4.64c   -2.0000           7
iter:  50 16:23:36   -27.701069  +0.54  -4.32c   -2.0000           7
iter:  51 16:23:53   -27.700394c +0.70  -4.20c   -2.0000           7
iter:  52 16:24:11   -27.705225c +0.74  -5.32c   -2.0000           8
iter:  53 16:24:30   -27.661795  +0.73  -4.63c   -2.0000           8
iter:  54 16:24:49   -27.441011  +1.48  -4.22c   -2.0000           8
iter:  55 16:25:08   -27.200068  +1.77  -3.85    -2.0000           8
iter:  56 16:25:27   -27.184146  +1.79  -3.26    -2.0000           8
iter:  57 16:25:48   -27.059414  +2.04  -5.25c   -2.0000           9
iter:  58 16:26:07   -27.699855  +1.36  -5.41c   -2.0000           8
iter:  59 16:26:26   -28.100176  +1.21  -4.84c   -2.0000           8
iter:  60 16:26:47   -27.481291  +2.21  -4.54c   -2.0000           9
iter:  61 16:27:06   -28.188097  +1.54  -4.85c   -2.0000           8
iter:  62 16:27:25   -28.363806  +1.01  -5.08c   -2.0000           8
iter:  63 16:27:46   -28.454526  +0.26  -4.85c   -2.0000           9
iter:  64 16:28:07   -28.186488  +1.78  -4.61c   -2.0000           9
iter:  65 16:28:26   -28.440878  +1.09  -5.48c   -2.0000           8
iter:  66 16:28:43   -28.498964  +0.62  -4.60c   -2.0000           7
iter:  67 16:29:00   -28.514248  +0.47  -4.85c   -2.0000           7
iter:  68 16:29:21   -28.527253  +0.14  -5.01c   -2.0000           9
iter:  69 16:29:40   -28.441981  +1.27  -4.17c   -2.0000           8
iter:  70 16:29:57   -28.536337  -0.13  -5.68c   -2.0000           7
iter:  71 16:30:13   -28.541029  -0.68  -5.36c   -2.0000           7
iter:  72 16:30:28   -28.541572c -0.49  -4.77c   -2.0000           6
iter:  73 16:30:44   -28.509111  +0.84  -5.05c   -2.0000           7
iter:  74 16:30:59   -28.543410  -0.49  -4.70c   -2.0000           6
iter:  75 16:31:15   -28.545289  -1.35  -5.53c   -2.0000           7
iter:  76 16:31:32   -28.544651c -0.64  -5.38c   -2.0000           7
iter:  77 16:31:49   -28.542161c -0.08  -5.57c   -2.0000           7
iter:  78 16:32:03   -28.544204c -0.36  -4.54c   -2.0000           6
iter:  79 16:32:17   -28.546373c -1.90  -4.94c   -2.0000           6
iter:  80 16:32:29   -28.546486c -2.01  -4.49c   -2.0000           5
iter:  81 16:32:44   -28.546532c -1.64  -4.71c   -2.0000           6
iter:  82 16:32:58   -28.545492c -0.65  -4.89c   -2.0000           6
iter:  83 16:33:10   -28.546643c -2.30  -5.25c   -2.0000           5
iter:  84 16:33:18   -28.546672c -3.45  -4.90c   -2.0000           3
iter:  85 16:33:30   -28.546670c -2.80  -4.94c   -2.0000           5
iter:  86 16:33:40   -28.546663c -2.43  -4.53c   -2.0000           4
iter:  87 16:33:52   -28.546666c -2.45  -4.85c   -2.0000           5
iter:  88 16:34:02   -28.546684c -4.20  -4.77c   -2.0000           4
iter:  89 16:34:12   -28.546684c -3.61  -4.74c   -2.0000           4
iter:  90 16:34:22   -28.546685c -3.65  -4.53c   -2.0000           4
iter:  91 16:34:31   -28.546665c -2.44  -4.63c   -2.0000           4
iter:  92 16:34:35   -28.546686c -3.98  -4.88c   -2.0000           1
iter:  93 16:34:44   -28.546686c -4.49  -4.97c   -2.0000           4
iter:  94 16:34:54   -28.546686c -3.89  -4.82c   -2.0000           4
iter:  95 16:35:04   -28.546684c -3.25  -4.67c   -2.0000           4
iter:  96 16:35:14   -28.546687c -4.42  -5.31c   -2.0000           4
iter:  97 16:35:21   -28.546687c -4.88  -4.67c   -2.0000           3
iter:  98 16:35:27   -28.546687c -4.57  -5.07c   -2.0000           2
iter:  99 16:35:36   -28.546687c -3.95  -4.83c   -2.0000           4
iter: 100 16:35:44   -28.546687c -4.96  -4.75c   -2.0000           3
iter: 101 16:35:54   -28.546687c -5.22  -5.22c   -2.0000           4
iter: 102 16:36:01   -28.546687c -5.17  -4.71c   -2.0000           3
iter: 103 16:36:11   -28.546687c -5.16  -5.40c   -2.0000           4
iter: 104 16:36:19   -28.546687c -5.53  -4.79c   -2.0000           3
iter: 105 16:36:26   -28.546687c -5.62  -4.62c   -2.0000           3
iter: 106 16:36:34   -28.546687c -5.44  -4.80c   -2.0000           3
iter: 107 16:36:37   -28.546687c -5.37  -5.64c   -2.0000           1
iter: 108 16:36:45   -28.546687c -5.45  -4.89c   -2.0000           3
iter: 109 16:36:48   -28.546688c -5.92  -6.14c   -2.0000           1
iter: 110 16:36:51   -28.546687c -5.49  -5.90c   -2.0000           1
iter: 111 16:36:54   -28.546687c -5.55  -5.92c   -2.0000           1
iter: 112 16:36:57   -28.546687c -6.04c -5.74c   -2.0000           1

Occupied states converged after 434 e/g evaluations
Unoccupied states are not converged.

Converged after 112 iterations.

Dipole moment: (-0.000342, -0.000154, -0.000027) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.189624)
   1 C  ( 0.000000,  0.000000, -0.189625)
   2 H  ( 0.000000,  0.000000,  0.005573)
   3 H  ( 0.000000,  0.000000,  0.005573)
   4 H  ( 0.000000,  0.000000,  0.005573)
   5 H  ( 0.000000,  0.000000,  0.005574)

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

Kinetic:        +33.644562
Potential:      -34.532915
External:        +0.000000
XC:             -27.750584
Entropy (-ST):   +0.000000
Local:           +0.092249
SIC:             +0.000000
--------------------------
Free energy:    -28.546687
Extrapolated:   -28.546687

Spin contamination: 0.033586 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -22.97388    1.00000    -23.88232    1.00000
    1    -17.61638    1.00000    -18.16015    1.00000
    2    -14.96520    1.00000    -15.22468    1.00000
    3    -13.84896    1.00000    -14.18532    1.00000
    4    -11.77292    1.00000    -11.91853    1.00000
    5      0.80238    0.00000    -11.64985    1.00000
    6      1.17219    0.00000     -4.99362    0.00000
    7      2.15488    0.00000     -1.88453    1.00000
    8      4.56724    0.00000      1.44658    0.00000
    9      6.61276    0.00000      1.67305    0.00000
   10      6.92869    0.00000      4.20739    0.00000
   11      7.03878    0.00000      4.58048    0.00000
   12      8.08174    0.00000      6.57542    0.00000
   13      8.78143    0.00000      6.61238    0.00000
   14     12.26961    0.00000      6.94252    0.00000
   15     22.21078    0.00000      8.63930    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.047     0.047   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.969     0.003   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.001     0.001   0.0% |
 Communicate:                                0.258     0.258   0.0% |
 Hartree integrate/restrict:                 0.031     0.031   0.0% |
 Poisson:                                    0.172     0.008   0.0% |
  Communicate from 1D:                       0.035     0.035   0.0% |
  Communicate from 2D:                       0.034     0.034   0.0% |
  Communicate to 1D:                         0.031     0.031   0.0% |
  Communicate to 2D:                         0.030     0.030   0.0% |
  FFT 1D:                                    0.012     0.012   0.0% |
  FFT 2D:                                    0.022     0.022   0.0% |
 XC 3D grid:                                 1.498     1.498   0.1% |
 vbar:                                       0.006     0.006   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                2773.464     1.136   0.0% |
 Apply hamiltonian:                          0.239     0.239   0.0% |
 Density:                                    0.041     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.034     0.034   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.004     0.004   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                2768.517    14.872   0.5% |
  Get Search Direction:                     60.275    60.275   2.2% ||
  Inner loop:                             2689.301    48.479   1.7% ||
   Energy and gradients:                   307.581     9.745   0.4% |
    Unitary gradients:                      13.652    13.652   0.5% |
    e/g grid calculations:                 284.184     9.260   0.3% |
     Apply hamiltonian:                    274.924   274.924   9.9% |---|
   Unitary matrix:                           0.758     0.758   0.0% |
   Update Kohn-Sham energy:               2332.483     0.056   0.0% |
    Density:                                53.198     0.031   0.0% |
     Atomic density matrices:                5.690     5.690   0.2% |
     Mix:                                   40.572    40.572   1.5% ||
     Multipole moments:                      0.222     0.222   0.0% |
     Pseudo density:                         6.684     6.653   0.2% |
      Symmetrize density:                    0.031     0.031   0.0% |
    Hamiltonian:                          2279.229     2.786   0.1% |
     Atomic:                                 0.331     0.326   0.0% |
      XC Correction:                         0.005     0.005   0.0% |
     Calculate atomic Hamiltonians:          0.447     0.447   0.0% |
     Communicate:                          146.834   146.834   5.3% |-|
     Hartree integrate/restrict:            43.379    43.379   1.6% ||
     New Kinetic Energy:                    20.884    20.884   0.8% |
     Poisson:                              240.273     6.950   0.2% |
      Communicate from 1D:                  55.134    55.134   2.0% ||
      Communicate from 2D:                  58.778    58.778   2.1% ||
      Communicate to 1D:                    36.685    36.685   1.3% ||
      Communicate to 2D:                    46.751    46.751   1.7% ||
      FFT 1D:                               14.402    14.402   0.5% |
      FFT 2D:                               21.573    21.573   0.8% |
     XC 3D grid:                          1819.760  1819.760  65.4% |-------------------------|
     vbar:                                   4.536     4.536   0.2% |
  Orthonormalize:                            4.070     0.051   0.0% |
   calc_s_matrix:                            0.630     0.630   0.0% |
   inverse-cholesky:                         0.724     0.724   0.0% |
   projections:                              0.032     0.032   0.0% |
   rotate_psi_s:                             2.633     2.633   0.1% |
 Hamiltonian:                                1.894     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:                               0.119     0.119   0.0% |
  Hartree integrate/restrict:                0.032     0.032   0.0% |
  New Kinetic Energy:                        0.017     0.017   0.0% |
  Poisson:                                   0.194     0.005   0.0% |
   Communicate from 1D:                      0.032     0.032   0.0% |
   Communicate from 2D:                      0.063     0.063   0.0% |
   Communicate to 1D:                        0.030     0.030   0.0% |
   Communicate to 2D:                        0.033     0.033   0.0% |
   FFT 1D:                                   0.012     0.012   0.0% |
   FFT 2D:                                   0.018     0.018   0.0% |
  XC 3D grid:                                1.525     1.525   0.1% |
  vbar:                                      0.004     0.004   0.0% |
 Orthonormalize:                             0.037     0.000   0.0% |
  Orthonormalize:                            0.037     0.000   0.0% |
   calc_s_matrix:                            0.004     0.004   0.0% |
   inverse-cholesky:                         0.007     0.007   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.025     0.025   0.0% |
 Subspace diag:                              1.600     0.002   0.0% |
  calc_h_matrix:                             1.437     0.050   0.0% |
   Apply hamiltonian:                        1.387     1.387   0.0% |
  diagonalize:                               0.013     0.013   0.0% |
  rotate_psi:                                0.148     0.148   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       5.158     5.158   0.2% |
-------------------------------------------------------------------
Total:                                              2780.639 100.0%

Memory usage: 643.59 MiB
Date: Mon Oct  2 16:37:01 2023
