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

User:   aes38@compute-77
Date:   Sun Oct 22 13:23:01 2023
Arch:   x86_64
Pid:    729918
CWD:    /users/home/aes38/Rydberg/new/ethylene/SCAN/ninthext
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/ninthext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  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: 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.)

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: 1218.43 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: 1218.43 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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  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   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 13:24:29   -24.869402  -1.09  -5.03c   -2.0000           3
iter:   2 13:25:04   -24.877890  -1.78  -5.07c   -2.0000           3
iter:   3 13:25:38   -24.878489  -1.84  -5.44c   -2.0000           3
iter:   4 13:26:01   -24.879508c -2.18  -5.05c   -2.0000           2
iter:   5 13:26:24   -24.880121c -2.43  -4.98c   -2.0000           2
iter:   6 13:26:47   -24.880392c -3.12  -4.83c   -2.0000           2
iter:   7 13:26:59   -24.880462c -3.66  -3.93    -2.0000           1
iter:   8 13:27:10   -24.880477c -3.91  -4.31c   -2.0000           1
iter:   9 13:27:22   -24.880495c -4.33  -3.98    -2.0000           1
iter:  10 13:27:45   -24.880502c -4.63  -4.46c   -2.0000           2
iter:  11 13:28:08   -24.880496c -3.81  -4.21c   -2.0000           2
iter:  12 13:28:42   -24.880418c -3.12  -3.92    -2.0000           3
iter:  13 13:29:16   -24.880480c -3.80  -3.69    -2.0000           3
iter:  14 13:29:51   -24.880314c -3.09  -3.82    -2.0000           3
iter:  15 13:31:11   -24.734091  -0.23  -3.85    -2.0000           7
iter:  16 13:32:54   -24.878069  -2.03  -3.39    -2.0000           9
iter:  17 13:33:41   -24.879767  -2.62  -4.94c   -2.0000           4
iter:  18 13:34:27   -24.878580c -1.92  -4.32c   -2.0000           4
iter:  19 13:35:13   -24.877407c -1.92  -4.41c   -2.0000           4
iter:  20 13:36:11   -24.865316  -1.17  -5.21c   -2.0000           5
iter:  21 13:36:57   -24.880371  -3.41  -3.61    -2.0000           4
iter:  22 13:37:43   -24.879951  -2.36  -4.66c   -2.0000           4
iter:  23 13:38:41   -24.851656  -0.87  -4.82c   -2.0000           5
iter:  24 13:39:27   -24.879339  -2.09  -2.96    -2.0000           4
iter:  25 13:40:12   -24.880209  -2.59  -4.99c   -2.0000           4
iter:  26 13:40:47   -24.880354c -2.84  -3.91    -2.0000           3
iter:  27 13:41:34   -24.880064c -2.87  -4.78c   -2.0000           4
iter:  28 13:42:54   -24.781694  -0.39  -3.78    -2.0000           7
iter:  29 13:46:32   -24.389164  +0.19  -3.89    -2.0000          19
iter:  30 13:49:36   -23.827235  +0.58  -4.41c   -2.0000          16
iter:  31 13:52:40   -22.966319  +0.86  -4.71c   -2.0000          16
iter:  32 13:55:42   -23.799600  +0.60  -3.82    -2.0000          16
iter:  33 13:59:09   -24.342477  +0.25  -4.32c   -2.0000          18
iter:  34 14:00:53   -24.670587  -0.33  -3.74    -2.0000           9
iter:  35 14:02:13   -24.739936  -0.96  -3.33    -2.0000           7
iter:  36 14:04:08   -24.718631  -0.30  -1.84    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  37 14:06:16   -24.724811  -0.40  -1.07    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  38 14:07:50   -24.848589  -1.10  -3.23    -2.0000           3
iter:  39 14:08:36   -24.879752  -1.66  -4.51c   -2.0000           4
iter:  40 14:09:45   -24.839341  -0.50  -4.44c   -2.0000           6
iter:  41 14:11:05   -24.630198  +0.06  -4.04c   -2.0000           7
iter:  42 14:12:26   -24.838958  -0.50  -4.70c   -2.0000           7
iter:  43 14:13:23   -24.858889  -1.26  -3.58    -2.0000           5
iter:  44 14:14:21   -24.654281  -0.09  -3.29    -2.0000           5
iter:  45 14:14:55   -24.591724  +0.01  -3.03    -2.0000           3
iter:  46 14:16:04   -24.617960  -0.05  -4.71c   -2.0000           6
iter:  47 14:16:50   -24.402652  +0.21  -3.99    -2.0000           4
iter:  48 14:17:48   -24.753544  -0.34  -4.08c   -2.0000           5
iter:  49 14:18:45   -24.863005  -1.15  -4.16c   -2.0000           5
iter:  50 14:19:43   -24.592417  +0.04  -3.80    -2.0000           5
iter:  51 14:20:52   -23.974384  +0.51  -3.62    -2.0000           6
iter:  52 14:22:01   -24.595598  +0.03  -4.10c   -2.0000           6
iter:  53 14:23:09   -24.846115  -0.90  -4.07c   -2.0000           6
iter:  54 14:24:18   -24.732001  -0.19  -4.63c   -2.0000           6
iter:  55 14:25:04   -24.863030  -0.79  -4.09c   -2.0000           4
iter:  56 14:26:01   -24.858795  -0.65  -4.60c   -2.0000           5
iter:  57 14:27:22   -24.810105  -0.47  -4.43c   -2.0000           7
iter:  58 14:28:42   -24.556803  +0.15  -4.06c   -2.0000           7
iter:  59 14:30:37   -24.149807  +0.50  -3.42    -2.0000          10
iter:  60 14:31:58   -24.625064  +0.04  -4.56c   -2.0000           7
iter:  61 14:33:06   -24.762858  -0.30  -4.60c   -2.0000           6
iter:  62 14:34:15   -24.811978  -0.33  -4.03c   -2.0000           6
iter:  63 14:35:37   -24.873189  -0.46  -4.82c   -2.0000           7
iter:  64 14:37:44   -24.826697  -0.15  -4.41c   -2.0000          11
iter:  65 14:39:18   -24.621902  +0.25  -4.24c   -2.0000           8
iter:  66 14:41:13   -24.789589  -0.08  -3.62    -2.0000          10
iter:  67 14:42:45   -24.744928  -0.07  -5.37c   -2.0000           8
iter:  68 14:44:40   -24.815933  -0.13  -4.81c   -2.0000          10
iter:  69 14:46:36   -24.718799  +0.18  -4.54c   -2.0000          10
iter:  70 14:48:31   -24.619809  +0.16  -4.88c   -2.0000          10
iter:  71 14:50:04   -24.374759  +0.42  -4.54c   -2.0000           8
iter:  72 14:52:12   -24.791962  -0.04  -5.71c   -2.0000          11
iter:  73 14:53:56   -24.905101  -0.56  -4.43c   -2.0000           9
iter:  74 14:55:51   -24.772509  -0.02  -4.24c   -2.0000          10
iter:  75 14:57:34   -24.371286  +0.42  -4.95c   -2.0000           9
iter:  76 14:59:29   -24.740310  +0.02  -4.24c   -2.0000          10
iter:  77 15:01:36   -24.837300  -0.34  -4.22c   -2.0000          11
iter:  78 15:03:43   -24.666955  -0.03  -4.80c   -2.0000          11
iter:  79 15:05:38   -24.871773  -0.47  -4.48c   -2.0000          10
iter:  80 15:07:22   -24.727659  +0.04  -4.94c   -2.0000           9
iter:  81 15:09:17   -24.218559  +0.50  -4.89c   -2.0000          10
iter:  82 15:11:12   -24.682038  +0.10  -4.65c   -2.0000          10
iter:  83 15:13:20   -24.820082  -0.28  -4.02c   -2.0000          11
iter:  84 15:15:16   -24.640047  +0.03  -4.79c   -2.0000          10
iter:  85 15:17:11   -24.884217  -0.49  -3.93    -2.0000          10
iter:  86 15:19:06   -24.721430  +0.10  -4.66c   -2.0000          10
iter:  87 15:20:50   -24.170692  +0.56  -4.70c   -2.0000           9
iter:  88 15:22:57   -24.529906  +0.29  -4.77c   -2.0000          11
iter:  89 15:24:40   -24.417733  +0.28  -4.56c   -2.0000           9
iter:  90 15:26:23   -21.872930  +1.02  -5.02c   -2.0000           9
iter:  91 15:28:18   -24.131234  +0.44  -5.04c   -2.0000          10
iter:  92 15:30:01   -24.741961  -0.33  -4.60c   -2.0000           9
iter:  93 15:32:07   -24.796991  -0.51  -4.78c   -2.0000          11
iter:  94 15:34:14   -24.889962  -0.49  -4.64c   -2.0000          11
iter:  95 15:36:21   -24.799421  -0.54  -4.85c   -2.0000          11
iter:  96 15:38:16   -24.484073  +0.10  -4.52c   -2.0000          10
iter:  97 15:40:01   -24.815171  -0.58  -4.92c   -2.0000           9
iter:  98 15:42:07   -24.906441  -0.49  -4.71c   -2.0000          11
iter:  99 15:44:37   -24.773745  +0.14  -4.34c   -2.0000          13
iter: 100 15:46:43   -24.901404  -0.46  -4.46c   -2.0000          11
iter: 101 15:48:49   -24.787351  -0.38  -4.54c   -2.0000          11
iter: 102 15:50:56   -24.912700  -0.53  -4.16c   -2.0000          11
iter: 103 15:53:11   -24.825540  +0.07  -4.52c   -2.0000          12
iter: 104 15:55:15   -24.905172  -0.48  -4.52c   -2.0000          11
iter: 105 15:57:18   -24.755499  -0.25  -4.51c   -2.0000          11
iter: 106 15:59:32   -24.916476  -0.51  -5.04c   -2.0000          12
iter: 107 16:01:35   -24.803524  +0.15  -4.57c   -2.0000          11
iter: 108 16:03:50   -24.479116  +0.53  -4.34c   -2.0000          12
iter: 109 16:06:04   -23.992845  +0.77  -4.79c   -2.0000          12
iter: 110 16:07:55   -23.396244  +0.99  -4.25c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 111 16:11:18   -23.639849  +0.43  -3.28    -2.0000          11
iter: 112 16:13:09   -24.275947  -0.09  -3.83    -2.0000          10
iter: 113 16:15:23   -24.307956  +0.43  -2.72    -2.0000          12
iter: 114 16:17:37   -24.013105  +0.78  -3.36    -2.0000          12
iter: 115 16:19:51   -23.854366  +0.85  -3.61    -2.0000          12
iter: 116 16:22:05   -24.001929  +0.69  -3.58    -2.0000          12
iter: 117 16:24:08   -24.610406  -0.04  -4.57c   -2.0000          11
iter: 118 16:26:00   -24.772296  -0.07  -4.16c   -2.0000          10
iter: 119 16:28:03   -24.840520  -0.53  -4.37c   -2.0000          11
iter: 120 16:30:18   -24.868610  -1.37  -3.27    -2.0000          12
iter: 121 16:33:27   -24.873186  -1.37  -4.04c   -2.0000          17
iter: 122 16:35:30   -24.877732  -1.75  -5.01c   -2.0000          11
iter: 123 16:37:22   -24.878933c -2.07  -3.99    -2.0000          10
iter: 124 16:38:40   -24.879753c -2.24  -3.22    -2.0000           7
iter: 125 16:40:21   -24.880285c -2.59  -4.18c   -2.0000           9
iter: 126 16:41:39   -24.880635c -2.78  -4.53c   -2.0000           7
iter: 127 16:43:20   -24.880732c -2.85  -4.58c   -2.0000           9
iter: 128 16:45:01   -24.880882c -2.68  -4.45c   -2.0000           9
iter: 129 16:47:15   -24.878344c -1.58  -4.10c   -2.0000          12
iter: 130 16:49:30   -24.852874  -0.67  -4.01c   -2.0000          12
iter: 131 16:51:45   -24.822926  -0.38  -4.02c   -2.0000          12
iter: 132 16:54:10   -24.865969  -0.92  -3.44    -2.0000          13
iter: 133 16:56:24   -24.828362  -0.42  -4.56c   -2.0000          12
iter: 134 16:58:16   -24.818157  -0.35  -3.91    -2.0000          10
iter: 135 17:00:30   -24.848708  -0.60  -3.77    -2.0000          12
iter: 136 17:02:44   -24.861550  -0.86  -4.22c   -2.0000          12
iter: 137 17:04:47   -24.850541  -0.80  -4.00    -2.0000          11
iter: 138 17:07:02   -24.810331  -0.53  -5.07c   -2.0000          12
iter: 139 17:09:05   -24.756677  -0.32  -4.86c   -2.0000          11
iter: 140 17:10:56   -24.839451  -0.72  -3.58    -2.0000          10
iter: 141 17:12:59   -24.876013  -1.44  -3.13    -2.0000          11
iter: 142 17:15:25   -24.869910  -1.25  -4.55c   -2.0000          13
iter: 143 17:17:40   -24.834842  -0.63  -4.30c   -2.0000          12
iter: 144 17:19:54   -24.778539  -0.32  -4.87c   -2.0000          12
iter: 145 17:21:57   -24.698305  -0.09  -2.93    -2.0000          11
iter: 146 17:23:37   -24.592268  +0.10  -4.38c   -2.0000           9
iter: 147 17:26:03   -24.457356  +0.27  -3.64    -2.0000          13
iter: 148 17:28:17   -24.646048  +0.02  -4.33c   -2.0000          12
iter: 149 17:30:42   -24.685785  -0.06  -4.27c   -2.0000          13
iter: 150 17:32:56   -24.691475  -0.08  -4.45c   -2.0000          12
iter: 151 17:34:48   -24.748560  -0.17  -3.15    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 152 17:38:11   -25.399415  -0.48  -4.34c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 153 17:39:42   -25.534740  -0.96  -4.42c   -2.0000           7
iter: 154 17:41:01   -25.621114  -1.23  -3.28    -2.0000           7
iter: 155 17:42:53   -25.590654  -0.48  -1.80    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 156 17:44:46   -26.401119  -0.73  -3.88    -2.0000           5
iter: 157 17:45:42   -26.498060  -1.16  -3.11    -2.0000           5
iter: 158 17:46:38   -26.527253  -1.45  -4.35c   -2.0000           5
iter: 159 17:47:34   -26.529728  -1.43  -4.21c   -2.0000           5
iter: 160 17:48:19   -26.539177  -2.31  -4.43c   -2.0000           4
iter: 161 17:49:04   -26.540274  -2.53  -3.48    -2.0000           4
iter: 162 17:50:00   -26.542439c -2.86  -4.34c   -2.0000           5
iter: 163 17:50:56   -26.543136c -2.95  -4.58c   -2.0000           5
iter: 164 17:51:41   -26.543523c -3.42  -3.88    -2.0000           4
iter: 165 17:52:14   -26.543634c -3.69  -4.46c   -2.0000           3
iter: 166 17:52:38   -26.543645c -3.63  -4.28c   -2.0000           2
iter: 167 17:53:11   -26.543712c -4.46  -4.35c   -2.0000           3
iter: 168 17:53:22   -26.543718c -5.03  -3.91    -2.0000           1
iter: 169 17:53:33   -26.543719c -5.26  -4.69c   -2.0000           1
iter: 170 17:53:45   -26.543720c -5.37  -4.54c   -2.0000           1
iter: 171 17:53:56   -26.543720c -5.44  -4.78c   -2.0000           1
iter: 172 17:54:07   -26.543720c -5.53  -5.10c   -2.0000           1
iter: 173 17:54:18   -26.543720c -5.51  -4.83c   -2.0000           1
iter: 174 17:54:29   -26.543720c -5.47  -5.11c   -2.0000           1
iter: 175 17:54:41   -26.543720c -5.74  -5.33c   -2.0000           1
iter: 176 17:54:52   -26.543720c -5.79  -5.38c   -2.0000           1
iter: 177 17:55:03   -26.543720c -5.65  -5.24c   -2.0000           1
iter: 178 17:55:14   -26.543720c -5.40  -5.09c   -2.0000           1
iter: 179 17:55:26   -26.543720c -5.64  -5.50c   -2.0000           1
iter: 180 17:55:37   -26.543720c -5.90  -5.83c   -2.0000           1
iter: 181 17:55:48   -26.543720c -5.75  -5.88c   -2.0000           1
iter: 182 17:55:59   -26.543720c -6.07c -6.11c   -2.0000           1

Occupied states converged after 70 e/g evaluations
Unoccupied states are not converged.

Converged after 182 iterations.

Dipole moment: (0.000008, -0.000099, 0.000023) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.186530)
   1 C  ( 0.000000,  0.000000, -0.186529)
   2 H  ( 0.000000,  0.000000,  0.005613)
   3 H  ( 0.000000,  0.000000,  0.005613)
   4 H  ( 0.000000,  0.000000,  0.005613)
   5 H  ( 0.000000,  0.000000,  0.005613)

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

Kinetic:        +31.429279
Potential:      -32.465826
External:        +0.000000
XC:             -25.529664
Entropy (-ST):   +0.000000
Local:           +0.022491
SIC:             +0.000000
--------------------------
Free energy:    -26.543720
Extrapolated:   -26.543720

Spin contamination: 0.038974 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -23.25040    1.00000    -24.52141    1.00000
    1    -17.76503    1.00000    -18.51164    1.00000
    2    -15.18066    1.00000    -15.39054    1.00000
    3    -14.01577    1.00000    -14.37751    1.00000
    4    -11.78330    1.00000    -11.98588    1.00000
    5     -8.93686    0.00000    -11.93475    1.00000
    6     -2.64987    0.00000     -4.74017    0.00000
    7     -0.78176    0.00000     -1.95796    1.00000
    8     -0.30940    0.00000     -0.96680    0.00000
    9     -0.22720    0.00000     -0.77391    0.00000
   10      0.07188    0.00000     -0.69739    0.00000
   11      0.07607    0.00000      0.01390    0.00000
   12      0.28968    0.00000      0.17087    0.00000
   13      0.40868    0.00000      0.37127    0.00000
   14      0.41489    0.00000      0.38368    0.00000
   15      0.48885    0.00000      0.48595    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.106     2.106   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 6.623     0.112   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.066     0.066   0.0% |
 Communicate:                                0.177     0.177   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.003     0.003   0.0% |
 XC 3D grid:                                 6.263     6.263   0.0% |
PWDescriptor:                                0.457     0.457   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               16368.801     0.269   0.0% |
 Apply H:                                    1.667     1.666   0.0% |
  HMM T:                                     0.001     0.001   0.0% |
 Density:                                    2.404     0.000   0.0% |
  Atomic density matrices:                   0.011     0.011   0.0% |
  Mix:                                       2.061     2.061   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.332     0.332   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               16347.491     2.214   0.0% |
  Get Search Direction:                      5.838     5.838   0.0% |
  Inner loop:                            16338.230    10.358   0.1% |
   Energy and gradients:                  2405.556     0.616   0.0% |
    Unitary gradients:                       2.787     2.787   0.0% |
    e/g grid calculations:                2402.154     7.758   0.0% |
     Apply H:                             2394.395  2393.564  14.6% |-----|
      HMM T:                                 0.831     0.831   0.0% |
   Unitary matrix:                           0.411     0.411   0.0% |
   Update Kohn-Sham energy:              13921.904     3.545   0.0% |
    Density:                              3559.463     0.031   0.0% |
     Atomic density matrices:               14.276    14.276   0.1% |
     Mix:                                 3062.134  3062.134  18.7% |------|
     Multipole moments:                      0.287     0.287   0.0% |
     Pseudo density:                       482.735   482.714   2.9% ||
      Symmetrize density:                    0.022     0.022   0.0% |
    Hamiltonian:                         10358.896   173.930   1.1% |
     Atomic:                                 0.274     0.270   0.0% |
      XC Correction:                         0.004     0.004   0.0% |
     Calculate atomic Hamiltonians:         98.466    98.466   0.6% |
     Communicate:                           86.854    86.854   0.5% |
     New Kinetic Energy:                     0.986     0.986   0.0% |
     Poisson:                                4.351     4.351   0.0% |
     XC 3D grid:                          9994.036  9994.036  61.0% |-----------------------|
  Orthonormalize:                            1.209     0.040   0.0% |
   calc_s_matrix:                            0.150     0.150   0.0% |
   inverse-cholesky:                         0.090     0.090   0.0% |
   projections:                              0.816     0.816   0.0% |
   rotate_psi_s:                             0.113     0.113   0.0% |
 Hamiltonian:                                7.005     0.124   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:                               0.061     0.061   0.0% |
  New Kinetic Energy:                        0.001     0.001   0.0% |
  Poisson:                                   0.003     0.003   0.0% |
  XC 3D grid:                                6.749     6.749   0.0% |
 Orthonormalize:                             0.008     0.000   0.0% |
  Orthonormalize:                            0.007     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:                              9.952     0.001   0.0% |
  calc_h_matrix:                             9.924     0.006   0.0% |
   Apply H:                                  9.918     9.914   0.1% |
    HMM T:                                   0.003     0.003   0.0% |
  diagonalize:                               0.023     0.023   0.0% |
  rotate_psi:                                0.004     0.004   0.0% |
 projections:                                0.005     0.005   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      11.804    11.804   0.1% |
-------------------------------------------------------------------
Total:                                             16389.792 100.0%

Memory usage: 2.00 GiB
Date: Sun Oct 22 17:56:11 2023
