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

User:   aes38@compute-44
Date:   Sun Oct 22 13:23:00 2023
Arch:   x86_64
Pid:    1566495
CWD:    /users/home/aes38/Rydberg/new/ethylene/SCAN/eighthext
Python: 3.9.6
gpaw:   /users/home/aes38/gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (f5d5d6d24c)
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:  6.2.2
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ethylene/pw/eighthext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  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}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {ecut: 600.0,
         name: pw}
  nbands: -10
  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}
  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: 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: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients: 327317 (reduced to 163659)
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using Numpy's FFT
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

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

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: 135*147*150 grid
  Fine grid: 270*294*300 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 270*294*300 grid
  Using the PBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1218.50 MiB
  Calculator: 93.07 MiB
    Density: 23.77 MiB
      Arrays: 12.61 MiB
      Localized functions: 11.16 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.64 MiB
      Arrays: 9.37 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.27 MiB
    Wavefunctions: 59.66 MiB
      Arrays psit_nG: 1.25 MiB
      Eigensolver: 0.20 MiB
      Projections: 0.00 MiB
      Projectors: 0.33 MiB
      PW-descriptor: 57.88 MiB

Total number of cores used: 64
Domain decomposition: 4 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}
  xc: XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN

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.)

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

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 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 270*294*300 grid
  Using the XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1218.50 MiB
  Calculator: 94.17 MiB
    Density: 23.77 MiB
      Arrays: 12.61 MiB
      Localized functions: 11.16 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 10.73 MiB
      Arrays: 9.37 MiB
      XC: 1.09 MiB
      Poisson: 0.00 MiB
      vbar: 0.27 MiB
    Wavefunctions: 59.66 MiB
      Arrays psit_nG: 1.25 MiB
      Eigensolver: 0.20 MiB
      Projections: 0.00 MiB
      Projectors: 0.33 MiB
      PW-descriptor: 57.88 MiB

Total number of cores used: 64
Domain decomposition: 4 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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  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  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   135     0.1481
  2. axis:    no     0.000000   21.847084    0.000000   147     0.1486
  3. axis:    no     0.000000    0.000000   22.456465   150     0.1497

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1488

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 13:24:26   -25.996250  -1.10  -4.20c   -2.0000           3
iter:   2 13:25:11   -26.003222  -1.98  -3.72    -2.0000           4
iter:   3 13:25:56   -26.004141  -2.38  -3.88    -2.0000           4
iter:   4 13:26:19   -26.004414c -2.83  -4.23c   -2.0000           2
iter:   5 13:26:41   -26.004555c -2.81  -4.12c   -2.0000           2
iter:   6 13:27:04   -26.004666c -2.96  -4.13c   -2.0000           2
iter:   7 13:27:26   -26.004743c -3.43  -4.23c   -2.0000           2
iter:   8 13:27:37   -26.004769c -3.77  -4.12c   -2.0000           1
iter:   9 13:27:49   -26.004779c -4.15  -4.18c   -2.0000           1
iter:  10 13:28:11   -26.004784c -4.96  -4.29c   -2.0000           2
iter:  11 13:28:34   -26.004785c -4.86  -4.32c   -2.0000           2
iter:  12 13:28:45   -26.004785c -4.84  -4.64c   -2.0000           1
iter:  13 13:29:08   -26.004786c -5.01  -4.12c   -2.0000           2
iter:  14 13:29:53   -26.004780c -3.77  -3.56    -2.0000           4
iter:  15 13:30:50   -26.004629c -2.55  -4.74c   -2.0000           5
iter:  16 13:31:47   -26.004449c -2.23  -4.79c   -2.0000           5
iter:  17 13:32:44   -26.004772c -4.07  -4.06c   -2.0000           5
iter:  18 13:33:17   -26.004754c -3.54  -3.96    -2.0000           3
iter:  19 13:34:01   -26.004778c -4.42  -3.50    -2.0000           4
iter:  20 13:34:34   -26.004758c -3.32  -3.48    -2.0000           3
iter:  21 13:35:29   -26.004780c -4.10  -4.74c   -2.0000           5
iter:  22 13:36:13   -26.004781c -4.11  -3.65    -2.0000           4
iter:  23 13:37:07   -26.004721c -2.90  -3.93    -2.0000           5
iter:  24 13:38:13   -26.001491c -1.19  -4.28c   -2.0000           6
iter:  25 13:39:31   -26.004768c -3.59  -2.94    -2.0000           7
iter:  26 13:40:26   -26.004761c -3.37  -4.40c   -2.0000           5
iter:  27 13:41:21   -26.004693c -2.74  -4.54c   -2.0000           5
iter:  28 13:42:16   -26.004724c -2.89  -4.07c   -2.0000           5
iter:  29 13:43:11   -26.004782c -4.29  -3.83    -2.0000           5
iter:  30 13:45:01   -25.752803  +0.53  -4.02c   -2.0000          10
iter:  31 13:46:51   -25.239400  +1.03  -3.40    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  32 13:49:37   -25.592066  +0.25  -1.89    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  33 14:09:26   -25.946687  -0.09  -5.01c   -2.0000           7
iter:  34 14:10:43   -26.003389  -1.16  -4.92c   -2.0000           7
iter:  35 14:11:49   -26.014964  -1.20  -4.08c   -2.0000           6
iter:  36 14:13:07   -26.019707  -1.40  -4.10c   -2.0000           7
iter:  37 14:14:13   -26.022209  -2.12  -4.79c   -2.0000           6
iter:  38 14:15:08   -26.022749c -2.85  -3.27    -2.0000           5
iter:  39 14:16:14   -26.022755c -2.01  -4.91c   -2.0000           6
iter:  40 14:17:20   -26.022072c -1.49  -3.63    -2.0000           6
iter:  41 14:35:53   -26.012297  -0.51  -1.79    -2.0000         101
iter:  42 14:54:32   -26.021805  -0.93  -1.77    -2.0000         101
iter:  43 15:13:05   -26.021043  -1.29  -1.77    -2.0000         101
iter:  44 15:15:51   -25.990028  -1.18  -3.59    -2.0000           7
iter:  45 15:34:28   -26.021928  -1.45  -1.78    -2.0000         101
iter:  46 15:37:48   -26.012540  -1.29  -4.17c   -2.0000           9
iter:  47 15:56:20   -26.024822  -1.93  -1.79    -2.0000         101
iter:  48 16:33:19   -25.946652  -1.46  -3.21    -2.0000         101
iter:  49 16:51:55   -26.019880  -1.53  -1.99    -2.0000         101
iter:  50 17:11:56   -26.012843  -1.44  -2.25    -2.0000         101
iter:  51 17:30:34   -26.020973  -1.93  -1.79    -2.0000         101
iter:  52 18:07:40   -26.031125  -1.41  -1.81    -2.0000         101
iter:  53 18:26:18   -26.021649  -2.28  -1.76    -2.0000         101
iter:  54 18:44:58   -26.094766  -0.00  -2.35    -2.0000          90
MOM has detected variational collapse, occupied orbitals have changed
iter:  55 19:04:40   -26.016651  -1.71  -2.15    -2.0000         101
iter:  56 19:23:16   -26.024905  -2.16  -1.82    -2.0000         101
iter:  57 19:43:01   -26.033615  -1.42  -3.14    -2.0000         101
iter:  58 20:01:35   -25.953470  -0.55  -1.93    -2.0000         101
iter:  59 20:04:43   -26.010530  -1.27  -2.91    -2.0000           9
iter:  60 20:23:13   -26.017412  -1.82  -1.77    -2.0000         101
iter:  61 20:42:50   -26.020041  -1.70  -1.76    -2.0000         101
iter:  62 21:01:16   -26.044454  -0.35  -1.90    -2.0000         100
MOM has detected variational collapse, occupied orbitals have changed
iter:  63 21:14:21   -24.820500  -0.23  -1.01    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  64 21:16:23   -25.957383  -0.83  -0.94    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  65 21:36:15   -26.015378  -1.52  -1.77    -2.0000         101
iter:  66 21:54:50   -26.024741  -1.85  -1.81    -2.0000         101
iter:  67 22:14:34   -25.949291  -0.89  -1.79    -2.0000         101
iter:  68 22:18:48   -26.014170  -1.35  -4.02c   -2.0000          23
iter:  69 22:31:37   -26.252226  +0.21  -1.77    -2.0000          70
MOM has detected variational collapse, occupied orbitals have changed
iter:  70 22:51:34   -26.019763  -1.76  -1.76    -2.0000         101
iter:  71 23:08:07   -26.058823  +0.01  -1.82    -2.0000          90
MOM has detected variational collapse, occupied orbitals have changed
iter:  72 23:28:17   -26.032886  -1.47  -1.95    -2.0000         101
iter:  73 23:46:53   -26.025074  -0.94  -1.80    -2.0000         101
iter:  74 23:50:02   -26.010983  -1.29  -4.10c   -2.0000           9
iter:  75 00:08:36   -26.011158  -1.68  -1.77    -2.0000         101
iter:  76 00:28:46   -26.022614  -2.21  -1.82    -2.0000         101
iter:  77 00:47:05   -26.023217  -1.92  -1.79    -2.0000         101
iter:  78 01:06:51   -26.019259c -1.61  -2.53    -2.0000         101
iter:  79 01:25:24   -26.008074  -1.22  -1.77    -2.0000         101
iter:  80 01:41:36   -26.094389  -0.45  -1.83    -2.0000          80
MOM has detected variational collapse, occupied orbitals have changed
iter:  81 02:08:22   -26.019340  -1.67  -1.77    -2.0000         101
iter:  82 02:27:01   -26.025400  -2.37  -1.80    -2.0000         101
iter:  83 02:48:12   -26.017378  -1.55  -1.78    -2.0000         101
iter:  84 03:06:45   -26.003695  -1.05  -2.31    -2.0000         101
iter:  85 03:43:33   -26.023653  -2.90  -1.80    -2.0000         101
iter:  86 04:01:39   -26.026051  -2.19  -1.81    -2.0000         101
iter:  87 04:37:49   -26.019716  -1.66  -1.78    -2.0000         101
iter:  88 04:55:46   -25.818562  +0.51  -1.85    -2.0000         100
MOM has detected variational collapse, occupied orbitals have changed
iter:  89 04:58:39   -26.009461  -1.04  -3.74    -2.0000           9
iter:  90 05:16:47   -26.020752  -1.79  -1.79    -2.0000         101
iter:  91 05:36:23   -26.017098  -1.52  -1.78    -2.0000         101
iter:  92 05:38:21   -26.015601c -1.19  -4.07c   -2.0000          11
iter:  93 05:56:24   -25.293119  +0.61  -1.81    -2.0000         101
iter:  94 06:14:26   -26.025226  -1.94  -1.82    -2.0000         101
iter:  95 06:25:08   -25.928680  -0.69  -1.81    -2.0000          60
MOM has detected variational collapse, occupied orbitals have changed
iter:  96 06:44:07   -26.181199  -0.40  -1.95    -2.0000         100
MOM has detected variational collapse, occupied orbitals have changed
iter:  97 07:03:45   -26.020691  -1.70  -1.79    -2.0000         101
iter:  98 07:21:52   -26.036128  -1.21  -1.85    -2.0000         101
iter:  99 07:41:43   -26.022010  -1.84  -1.80    -2.0000         101
iter: 100 07:59:54   -26.102449  -0.31  -2.04    -2.0000          90
MOM has detected variational collapse, occupied orbitals have changed
iter: 101 08:37:46   -26.015111  -1.55  -1.78    -2.0000         101
iter: 102 08:39:13   -25.992587  -0.80  -3.99    -2.0000           8
iter: 103 08:39:56   -26.002325  -0.93  -3.51    -2.0000           4
iter: 104 08:58:13   -26.024202  -1.87  -1.79    -2.0000         101
iter: 105 09:09:04   -26.166589  +0.13  -1.81    -2.0000          60
MOM has detected variational collapse, occupied orbitals have changed
iter: 106 09:12:42   -26.006936  -0.98  -5.16c   -2.0000          11
iter: 107 09:14:09   -26.021234  -1.69  -3.93    -2.0000           8
iter: 108 09:32:27   -26.029203  -1.74  -1.81    -2.0000         101
iter: 109 09:50:46   -26.036030  -1.22  -1.82    -2.0000         101
iter: 110 10:09:04   -26.018205  -1.45  -1.81    -2.0000         101
iter: 111 10:45:34   -26.028209  -2.61  -1.79    -2.0000         101
iter: 112 11:03:52   -26.028698  -3.04  -1.79    -2.0000         101
iter: 113 11:22:14   -25.783693  -0.42  -0.96    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 114 11:24:58   -26.003394  -1.01  -3.43    -2.0000           9
iter: 115 11:41:16   -26.036625  +0.12  -1.83    -2.0000          90
MOM has detected variational collapse, occupied orbitals have changed
iter: 116 12:01:00   -26.024529  -1.82  -1.80    -2.0000         101
iter: 117 12:19:19   -26.017220  -1.50  -1.79    -2.0000         101
iter: 118 12:22:56   -26.012219  -1.15  -2.65    -2.0000          12
iter: 119 12:41:45   -26.022808  -1.78  -1.81    -2.0000         101
iter: 120 13:03:36   -26.016942  -1.50  -1.79    -2.0000         101
iter: 121 13:05:07   -26.016519  -1.24  -4.20c   -2.0000           8
iter: 122 13:24:21   -25.205060  +0.68  -2.24    -2.0000         101
iter: 123 13:37:42   -26.062657  -0.07  -1.94    -2.0000          70
MOM has detected variational collapse, occupied orbitals have changed
iter: 124 13:58:34   -26.014883  -1.55  -2.17    -2.0000         101
iter: 125 14:17:51   -25.923845  -0.55  -1.77    -2.0000         101
iter: 126 14:21:06   -26.011410  -1.19  -3.30    -2.0000          10
iter: 127 14:23:00   -26.016746  -1.33  -3.74    -2.0000          10
iter: 128 14:24:32   -26.020347  -1.71  -2.79    -2.0000           8
iter: 129 14:43:48   -26.023845  -2.26  -1.81    -2.0000         101
iter: 130 15:03:05   -26.001243  -1.63  -1.78    -2.0000         101
iter: 131 15:41:38   -26.028263  -1.69  -1.81    -2.0000         101
iter: 132 15:57:08   -26.010814  -1.05  -3.50    -2.0000          81
iter: 133 15:58:29   -26.012077  -1.12  -4.05c   -2.0000           7
iter: 134 16:00:00   -26.014246c -1.22  -4.64c   -2.0000           8
iter: 135 16:01:32   -26.017025c -1.38  -4.31c   -2.0000           8
iter: 136 16:20:49   -26.029149  -1.37  -1.83    -2.0000         101
iter: 137 16:40:06   -25.994909  -0.69  -1.82    -2.0000         101
iter: 138 16:59:23   -26.043994  -1.38  -1.83    -2.0000         101
iter: 139 17:04:22   -26.012088  -1.09  -3.80    -2.0000          18
iter: 140 17:06:17   -26.017854  -1.42  -4.36c   -2.0000          10
iter: 141 17:07:37   -26.020607  -1.80  -3.64    -2.0000           7
iter: 142 17:26:56   -26.019277c -1.66  -1.79    -2.0000         101
iter: 143 17:28:16   -26.018761c -1.29  -4.07c   -2.0000           7
iter: 144 17:47:34   -25.398529  +0.59  -3.04    -2.0000         101
iter: 145 18:06:52   -26.022974  -1.07  -2.65    -2.0000         101
iter: 146 18:14:41   -26.015145  -1.19  -4.57c   -2.0000          41
iter: 147 18:33:59   -26.035307  -1.60  -1.81    -2.0000         101
iter: 148 18:53:17   -25.993224  -1.52  -2.35    -2.0000         101
iter: 149 19:12:35   -26.045761  -1.88  -1.90    -2.0000         101
iter: 150 19:16:02   -26.011132  -1.10  -4.22c   -2.0000          10
iter: 151 19:17:45   -26.019114  -1.49  -3.91    -2.0000           9
iter: 152 19:19:16   -26.020888  -1.78  -2.98    -2.0000           8
iter: 153 19:20:48   -26.021510c -1.88  -2.98    -2.0000           8
iter: 154 19:40:02   -26.019691c -1.17  -2.15    -2.0000         101
iter: 155 20:00:20   -26.023073c -2.41  -2.25    -2.0000           5
iter: 156 20:19:36   -26.028245  -1.20  -1.83    -2.0000         101
iter: 157 20:36:09   -26.008630  -0.99  -2.78    -2.0000          79
iter: 158 20:37:29   -26.019333  -1.37  -2.79    -2.0000           7
iter: 159 20:56:48   -26.018345  -1.84  -2.21    -2.0000         101
iter: 160 21:16:04   -26.032093  -1.58  -1.82    -2.0000         101
iter: 161 21:29:25   -26.029578  +0.38  -1.83    -2.0000          70
MOM has detected variational collapse, occupied orbitals have changed
iter: 162 21:32:41   -26.009889  -1.03  -3.47    -2.0000          10
iter: 163 21:34:58   -26.021430  -1.73  -3.51    -2.0000          12
iter: 164 21:37:49   -26.021032  -1.60  -3.68    -2.0000          15
iter: 165 21:38:47   -26.021937c -1.81  -3.08    -2.0000           5
iter: 166 21:58:01   -26.023579c -2.65  -1.81    -2.0000         101
iter: 167 22:36:32   -26.026064c -1.29  -2.48    -2.0000         101
iter: 168 22:56:37   -26.023441c -3.08  -1.79    -2.0000         101
iter: 169 23:32:14   -26.017935  -1.59  -1.79    -2.0000         101
iter: 170 23:52:44   -26.016544  -1.31  -2.12    -2.0000         101
iter: 171 00:14:53   -26.014069c -1.07  -2.34    -2.0000         101
iter: 172 00:35:23   -25.897493  -0.11  -1.84    -2.0000         101
iter: 173 00:38:14   -25.997683  -0.91  -4.66c   -2.0000           8
iter: 174 00:40:04   -26.009392  -1.07  -4.60c   -2.0000           9
iter: 175 00:41:29   -26.018417  -1.54  -2.83    -2.0000           7
iter: 176 00:43:06   -26.020795  -1.92  -4.24c   -2.0000           8
iter: 177 01:03:30   -26.011376  -1.37  -1.82    -2.0000         101
iter: 178 01:29:40   -26.007044  -0.98  -4.24c   -2.0000          28
iter: 179 01:34:07   -26.016849  -1.30  -3.60    -2.0000          22
iter: 180 01:53:59   -26.258920  +0.40  -2.19    -2.0000         100
MOM has detected variational collapse, occupied orbitals have changed
iter: 181 01:56:12   -25.972905  -0.80  -0.92    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 182 02:04:09   -26.015431  -1.44  -3.35    -2.0000          31
iter: 183 02:24:06   -26.025577  -1.51  -2.07    -2.0000         101
iter: 184 03:03:50   -26.014230  -1.46  -1.81    -2.0000         101
iter: 185 03:06:22   -26.006172  -0.99  -3.62    -2.0000          13
iter: 186 03:07:56   -26.014171  -1.25  -3.54    -2.0000           8
iter: 187 03:27:44   -26.018519  -1.58  -1.81    -2.0000         101
iter: 188 03:46:23   -26.022734  -2.53  -1.81    -2.0000         101
iter: 189 04:02:12   -25.147609  -0.24  -0.96    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 190 04:05:00   -25.781575  -0.90  -4.72c   -2.0000           9
iter: 191 04:06:24   -25.905079  -0.76  -4.78c   -2.0000           8
iter: 192 04:07:47   -25.963124  -0.86  -5.04c   -2.0000           8
iter: 193 04:08:50   -25.994215  -1.16  -3.24    -2.0000           6
iter: 194 04:09:52   -26.010981  -1.59  -3.32    -2.0000           6
iter: 195 04:22:02   -26.063795  -0.74  -1.90    -2.0000          70
MOM has detected variational collapse, occupied orbitals have changed
iter: 196 04:57:09   -26.045263  -1.77  -1.79    -2.0000         101
iter: 197 05:14:42   -26.057005  -1.43  -1.81    -2.0000         101
iter: 198 05:30:32   -25.890744  -0.54  -0.88    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 199 05:33:42   -25.989298  -1.43  -3.31    -2.0000           8
iter: 200 05:51:17   -26.001374  -1.21  -2.50    -2.0000         101
iter: 201 06:10:36   -26.009027  -1.19  -1.81    -2.0000         101
iter: 202 06:28:13   -26.019593  -1.66  -1.75    -2.0000         101
iter: 203 07:03:29   -26.028057  -2.43  -1.78    -2.0000         101
iter: 204 07:21:06   -26.017386  -1.62  -1.77    -2.0000         101
iter: 205 07:24:25   -26.012332  -1.40  -3.53    -2.0000          10
iter: 206 07:42:04   -26.020090  -2.03  -1.78    -2.0000         101
iter: 207 08:17:15   -26.023624  -1.74  -1.79    -2.0000         101
iter: 208 08:34:51   -26.234797  -0.50  -1.77    -2.0000         101
iter: 209 08:54:12   -26.020937  -1.54  -1.81    -2.0000         101
iter: 210 09:06:27   -26.097107  +0.32  -1.84    -2.0000          70
MOM has detected variational collapse, occupied orbitals have changed
iter: 211 09:25:24   -26.020527  -1.62  -1.76    -2.0000         101
iter: 212 09:30:40   -26.034936  -0.19  -1.93    -2.0000          30
MOM has detected variational collapse, occupied orbitals have changed
iter: 213 09:49:50   -26.026280  -1.75  -1.78    -2.0000         101
iter: 214 10:07:34   -26.037305  -2.07  -1.84    -2.0000         101
iter: 215 10:27:22   -26.019021  -1.55  -1.79    -2.0000         101
iter: 216 10:44:59   -26.017160  -1.61  -1.76    -2.0000         101
iter: 217 11:03:55   -26.036280  -1.65  -1.81    -2.0000         101
iter: 218 11:21:38   -26.003358  -1.08  -1.77    -2.0000         101
iter: 219 11:23:34   -25.882588  -0.54  -0.90    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 220 11:43:21   -26.019447  -1.64  -1.78    -2.0000         101
iter: 221 12:01:12   -26.019872  -2.20  -1.82    -2.0000         101
iter: 222 12:16:51   -25.994913  -0.71  -1.83    -2.0000          80
MOM has detected variational collapse, occupied orbitals have changed
iter: 223 12:52:32   -25.999235  -0.59  -1.86    -2.0000         101
iter: 224 13:10:30   -25.991866  -1.26  -1.84    -2.0000         101
iter: 225 13:29:44   -26.015704  -1.68  -1.78    -2.0000         101
iter: 226 13:47:41   -25.989454  -1.19  -2.36    -2.0000         101
iter: 227 14:08:07   -26.017855  -1.39  -1.78    -2.0000         101
iter: 228 14:25:50   -26.108007  -0.77  -2.47    -2.0000         100
MOM has detected variational collapse, occupied orbitals have changed
iter: 229 14:41:07   -26.140482  -0.11  -1.86    -2.0000          80
MOM has detected variational collapse, occupied orbitals have changed
iter: 230 15:00:37   -26.023060  -1.88  -2.28    -2.0000         101
iter: 231 15:18:31   -26.028767  -2.11  -1.79    -2.0000         101
iter: 232 15:37:39   -25.965027  -0.87  -2.36    -2.0000         101
iter: 233 15:45:15   -25.744869  +0.02  -3.95    -2.0000          43
iter: 234 16:03:10   -26.336203  -0.72  -2.07    -2.0000         101
iter: 235 16:09:02   -25.962677  -0.55  -3.73    -2.0000          33
iter: 236 16:14:32   -26.014077  -1.26  -3.85    -2.0000          31
iter: 237 16:32:31   -26.020346  -1.87  -1.78    -2.0000         101
iter: 238 16:50:26   -25.959883  -0.68  -2.13    -2.0000         101
iter: 239 16:55:45   -25.995300  -0.83  -3.81    -2.0000          30
iter: 240 17:04:56   -26.428239  -0.65  -4.16c   -2.0000          52
iter: 241 17:08:38   -26.459704  -0.86  -4.68c   -2.0000          21
iter: 242 17:12:32   -26.528577  -1.51  -4.86c   -2.0000          22
iter: 243 17:16:05   -26.527058  -1.37  -3.94    -2.0000          20
iter: 244 17:19:05   -26.536736  -2.15  -4.15c   -2.0000          17
iter: 245 17:21:54   -26.539630  -2.55  -4.29c   -2.0000          16
iter: 246 17:24:53   -26.541787c -2.68  -3.69    -2.0000          17
iter: 247 17:28:25   -26.543280c -2.85  -4.12c   -2.0000          20
iter: 248 17:31:36   -26.542932c -2.43  -4.40c   -2.0000          18
iter: 249 17:33:21   -26.543673c -3.85  -4.20c   -2.0000          10
iter: 250 17:35:28   -26.543695c -4.28  -3.86    -2.0000          12
iter: 251 17:37:55   -26.543711c -4.56  -5.26c   -2.0000          14
iter: 252 17:38:47   -26.543716c -4.95  -5.80c   -2.0000           5
iter: 253 17:38:58   -26.543719c -5.14  -4.34c   -2.0000           1
iter: 254 17:39:08   -26.543719c -5.50  -4.58c   -2.0000           1
iter: 255 17:39:19   -26.543720c -5.64  -4.48c   -2.0000           1
iter: 256 17:39:30   -26.543720c -5.56  -4.60c   -2.0000           1
iter: 257 17:39:40   -26.543720c -5.89  -5.00c   -2.0000           1
iter: 258 17:39:50   -26.543720c -6.15c -5.30c   -2.0000           1

Occupied states converged after 798 e/g evaluations
Unoccupied states are not converged.

Converged after 258 iterations.

Dipole moment: (0.000003, -0.000493, -0.000498) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.186522)
   1 C  ( 0.000000,  0.000000, -0.186533)
   2 H  ( 0.000000,  0.000000,  0.005611)
   3 H  ( 0.000000,  0.000000,  0.005614)
   4 H  ( 0.000000,  0.000000,  0.005613)
   5 H  ( 0.000000,  0.000000,  0.005615)

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

Kinetic:        +31.429053
Potential:      -32.465626
External:        +0.000000
XC:             -25.529638
Entropy (-ST):   +0.000000
Local:           +0.022491
SIC:             +0.000000
--------------------------
Free energy:    -26.543720
Extrapolated:   -26.543720

Spin contamination: 0.038975 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -23.25040    1.00000    -24.52140    1.00000
    1    -17.76503    1.00000    -18.51164    1.00000
    2    -15.18066    1.00000    -15.39053    1.00000
    3    -14.01577    1.00000    -14.37751    1.00000
    4    -11.78329    1.00000    -11.98587    1.00000
    5     -8.93703    0.00000    -11.93475    1.00000
    6     -2.64987    0.00000     -4.75725    0.00000
    7     -0.78059    0.00000     -1.95795    1.00000
    8     -0.30797    0.00000     -1.24821    0.00000
    9     -0.22729    0.00000     -0.94228    0.00000
   10      0.07048    0.00000     -0.09353    0.00000
   11      0.07609    0.00000      0.02869    0.00000
   12      0.28963    0.00000      0.26394    0.00000
   13      0.40800    0.00000      0.35036    0.00000
   14      0.41474    0.00000      0.36873    0.00000
   15      0.48834    0.00000      0.38852    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.998     1.998   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 6.657     0.111   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.069     0.069   0.0% |
 Communicate:                                0.178     0.178   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.005     0.005   0.0% |
 XC 3D grid:                                 6.293     6.293   0.0% |
PWDescriptor:                                0.450     0.450   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               188202.015     1.239   0.0% |
 Apply H:                                    1.589     1.588   0.0% |
  HMM T:                                     0.001     0.001   0.0% |
 Density:                                    2.207     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       1.835     1.835   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.372     0.372   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               188062.171     3.629   0.0% |
  Get Search Direction:                      6.314     6.314   0.0% |
  Inner loop:                            188050.607   148.184   0.1% |
   Energy and gradients:                 28005.898     7.140   0.0% |
    Unitary gradients:                      30.574    30.574   0.0% |
    e/g grid calculations:               27968.183   108.398   0.1% |
     Apply H:                            27859.786 27849.793  14.8% |-----|
      HMM T:                                 9.993     9.993   0.0% |
   Unitary matrix:                           4.933     4.933   0.0% |
   Update Kohn-Sham energy:              159891.593    43.081   0.0% |
    Density:                             40607.077     0.347   0.0% |
     Atomic density matrices:              114.207   114.207   0.1% |
     Mix:                                34900.362 34900.362  18.5% |------|
     Multipole moments:                      3.369     3.369   0.0% |
     Pseudo density:                      5588.792  5588.528   3.0% ||
      Symmetrize density:                    0.264     0.264   0.0% |
    Hamiltonian:                         119241.435  2024.074   1.1% |
     Atomic:                                 3.054     3.001   0.0% |
      XC Correction:                         0.053     0.053   0.0% |
     Calculate atomic Hamiltonians:       1143.847  1143.847   0.6% |
     Communicate:                         1036.683  1036.683   0.6% |
     New Kinetic Energy:                    10.930    10.930   0.0% |
     Poisson:                               56.694    56.694   0.0% |
     XC 3D grid:                         114966.153 114966.153  61.1% |-----------------------|
  Orthonormalize:                            1.621     0.053   0.0% |
   calc_s_matrix:                            0.191     0.191   0.0% |
   inverse-cholesky:                         0.132     0.132   0.0% |
   projections:                              1.072     1.072   0.0% |
   rotate_psi_s:                             0.173     0.173   0.0% |
 Hamiltonian:                                6.991     0.122   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.067     0.067   0.0% |
  Communicate:                               0.061     0.061   0.0% |
  New Kinetic Energy:                        0.001     0.001   0.0% |
  Poisson:                                   0.004     0.004   0.0% |
  XC 3D grid:                                6.736     6.736   0.0% |
 Orthonormalize:                             0.008     0.000   0.0% |
  Orthonormalize:                            0.008     0.000   0.0% |
   calc_s_matrix:                            0.001     0.001   0.0% |
   inverse-cholesky:                         0.003     0.003   0.0% |
   projections:                              0.003     0.003   0.0% |
   rotate_psi_s:                             0.001     0.001   0.0% |
 Subspace diag:                            127.806     0.017   0.0% |
  calc_h_matrix:                           127.507     0.083   0.0% |
   Apply H:                                127.423   127.383   0.1% |
    HMM T:                                   0.040     0.040   0.0% |
  diagonalize:                               0.233     0.233   0.0% |
  rotate_psi:                                0.049     0.049   0.0% |
 projections:                                0.004     0.004   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      10.969    10.969   0.0% |
-------------------------------------------------------------------
Total:                                             188222.091 100.0%

Memory usage: 2.40 GiB
Date: Tue Oct 24 17:40:02 2023
