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

User:   aes38@compute-12
Date:   Sun Oct 22 00:19:08 2023
Arch:   x86_64
Pid:    1628162
CWD:    /users/home/aes38/Rydberg/new/ethylene/pw/fourthext
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: 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: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {ecut: 600.0,
         name: pw}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: 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 

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: 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: 1219.16 MiB
  Calculator: 104.60 MiB
    Density: 31.57 MiB
      Arrays: 16.69 MiB
      Localized functions: 14.88 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.76 MiB
      Arrays: 12.40 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.36 MiB
    Wavefunctions: 60.26 MiB
      Arrays psit_nG: 1.67 MiB
      Eigensolver: 0.26 MiB
      Projections: 0.00 MiB
      Projectors: 0.44 MiB
      PW-descriptor: 57.89 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: all

... initialized

Input parameters:
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

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

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: 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.)

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1219.16 MiB
  Calculator: 104.60 MiB
    Density: 31.57 MiB
      Arrays: 16.69 MiB
      Localized functions: 14.88 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.76 MiB
      Arrays: 12.40 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.36 MiB
    Wavefunctions: 60.26 MiB
      Arrays psit_nG: 1.67 MiB
      Eigensolver: 0.26 MiB
      Projections: 0.00 MiB
      Projectors: 0.44 MiB
      PW-descriptor: 57.89 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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  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 00:21:52   -23.939937  -0.03  -4.51c   -2.0000          10
iter:   2 00:22:53   -24.253581  -0.88  -4.86c   -2.0000          10
iter:   3 00:23:47   -24.287492  -1.27  -4.19c   -2.0000           9
iter:   4 00:24:29   -24.303937  -1.78  -4.79c   -2.0000           7
iter:   5 00:25:12   -24.310483  -2.01  -4.48c   -2.0000           7
iter:   6 00:26:00   -24.319007  -2.26  -4.18c   -2.0000           8
iter:   7 00:26:48   -24.321983  -2.27  -4.18c   -2.0000           8
iter:   8 00:27:37   -24.323552c -2.97  -4.26c   -2.0000           8
iter:   9 00:28:13   -24.323744c -3.24  -4.58c   -2.0000           6
iter:  10 00:29:13   -24.323939c -3.93  -4.77c   -2.0000          10
iter:  11 00:30:14   -24.323966c -4.10  -4.68c   -2.0000          10
iter:  12 00:31:26   -24.323969c -3.81  -5.11c   -2.0000          12
iter:  13 00:33:09   -24.323451c -2.68  -4.13c   -2.0000          17
iter:  14 00:34:27   -24.315699  -1.41  -4.39c   -2.0000          13
iter:  15 00:35:39   -24.315297  -1.40  -4.41c   -2.0000          12
iter:  16 00:37:03   -23.578198  +0.36  -4.47c   -2.0000          14
iter:  17 00:38:27   -24.321941  -1.67  -4.88c   -2.0000          14
iter:  18 00:48:36   -24.314261  -1.36  -1.73    -2.0000         101
iter:  19 00:58:44   -24.320197  -1.32  -1.97    -2.0000         101
iter:  20 01:03:45   -23.978351  +0.17  -1.97    -2.0000          50
MOM has detected variational collapse, occupied orbitals have changed
iter:  21 01:14:52   -24.324310  -1.24  -1.81    -2.0000         101
iter:  22 01:25:01   -24.315273  -1.28  -1.74    -2.0000         101
iter:  23 01:26:20   -24.315114  -1.56  -3.23    -2.0000           5
iter:  24 01:34:23   -24.340560  +1.42  -1.93    -2.0000          80
MOM has detected variational collapse, occupied orbitals have changed
iter:  25 01:54:42   -24.277710  -1.22  -1.79    -2.0000         101
iter:  26 01:56:55   -24.306173  -1.32  -3.85    -2.0000          22
iter:  27 02:07:01   -24.317390  -1.96  -1.76    -2.0000         101
iter:  28 02:17:11   -24.199461  -0.91  -2.44    -2.0000         101
iter:  29 02:18:47   -24.296543  -1.23  -4.05c   -2.0000          16
iter:  30 02:20:47   -24.197350  -0.63  -4.82c   -2.0000          20
iter:  31 02:22:05   -24.311153  -1.53  -4.48c   -2.0000          13
iter:  32 02:23:42   -24.264601  -0.91  -4.04c   -2.0000          16
iter:  33 02:24:48   -24.319259  -1.85  -2.92    -2.0000          11
iter:  34 02:26:07   -24.306117  -1.40  -3.97    -2.0000          13
iter:  35 02:27:20   -24.322667  -2.29  -4.15c   -2.0000          12
iter:  36 02:28:38   -24.319844  -1.89  -4.25c   -2.0000          13
iter:  37 02:29:51   -24.323809c -3.27  -3.69    -2.0000          12
iter:  38 02:30:51   -24.323849c -3.16  -4.17c   -2.0000          10
iter:  39 02:31:45   -24.323945c -4.44  -3.98    -2.0000           9
iter:  40 02:31:51   -24.323962c -4.77  -3.88    -2.0000           1
iter:  41 02:32:52   -24.323962c -3.78  -3.30    -2.0000          10
iter:  42 02:33:53   -24.323977c -4.42  -4.38c   -2.0000          10
iter:  43 02:34:47   -24.323984c -5.36  -4.41c   -2.0000           9
iter:  44 02:34:53   -24.323985c -5.43  -4.66c   -2.0000           1
iter:  45 02:35:54   -24.323985c -4.36  -4.79c   -2.0000          10
iter:  46 02:36:00   -24.323991c -4.45  -4.40c   -2.0000           1
iter:  47 02:37:06   -24.323639c -2.61  -3.94    -2.0000          11
iter:  48 02:38:07   -24.323991c -4.12  -3.84    -2.0000          10
iter:  49 02:39:08   -24.324001c -5.12  -3.58    -2.0000          10
iter:  50 02:39:38   -24.324004c -5.15  -4.87c   -2.0000           5
iter:  51 02:40:50   -24.323930c -2.59  -3.26    -2.0000          12
iter:  52 02:42:09   -24.291034  -0.87  -4.98c   -2.0000          13
iter:  53 02:43:28   -24.323817  -2.25  -4.13c   -2.0000          13
iter:  54 02:44:28   -24.323694  -2.08  -4.44c   -2.0000          10
iter:  55 02:45:40   -24.323728c -2.69  -4.26c   -2.0000          12
iter:  56 02:46:53   -24.320378c -1.72  -3.30    -2.0000          12
iter:  57 02:48:06   -24.323684c -2.67  -4.29c   -2.0000          12
iter:  58 02:49:18   -24.323882c -3.26  -4.32c   -2.0000          12
iter:  59 02:50:13   -24.323954c -4.19  -4.14c   -2.0000           9
iter:  60 02:50:49   -24.323974c -4.34  -4.51c   -2.0000           6
iter:  61 02:52:02   -24.321100c -2.01  -3.46    -2.0000          12
iter:  62 02:53:08   -24.323579c -2.44  -3.69    -2.0000          11
iter:  63 02:54:15   -24.323420c -2.47  -3.79    -2.0000          11
iter:  64 02:55:27   -24.324066c -3.67  -4.32c   -2.0000          12
iter:  65 02:56:46   -24.319622c -1.66  -4.71c   -2.0000          13
iter:  66 02:57:58   -24.324175c -2.97  -4.03c   -2.0000          12
iter:  67 02:58:58   -24.324334c -2.77  -4.39c   -2.0000          10
iter:  68 03:00:10   -24.323605c -2.88  -4.41c   -2.0000          12
iter:  69 03:01:22   -24.318871c -1.72  -3.02    -2.0000          12
iter:  70 03:02:35   -24.323929c -3.89  -4.07c   -2.0000          12
iter:  71 03:03:11   -24.323943c -4.17  -4.26c   -2.0000           6
iter:  72 03:04:11   -24.323489c -2.70  -3.54    -2.0000          10
iter:  73 03:05:12   -24.322914c -2.27  -3.17    -2.0000          10
iter:  74 03:06:18   -24.311167  -1.41  -2.79    -2.0000          11
iter:  75 03:07:31   -24.323134  -2.33  -2.56    -2.0000          12
iter:  76 03:08:55   -24.322963  -2.22  -3.60    -2.0000          14
iter:  77 03:10:02   -24.323746c -2.78  -3.76    -2.0000          11
iter:  78 03:11:02   -24.323816c -2.68  -3.06    -2.0000          10
iter:  79 03:21:12   -24.322513c -1.59  -1.78    -2.0000         101
iter:  80 03:31:22   -24.317288  -1.47  -1.77    -2.0000         101
iter:  81 03:51:44   -24.330503  -1.99  -1.89    -2.0000         101
iter:  82 04:01:53   -24.339504  -2.05  -1.80    -2.0000         101
iter:  83 04:22:11   -24.316947  -1.53  -1.76    -2.0000         101
iter:  84 04:32:20   -24.299061  -1.24  -1.81    -2.0000         101
iter:  85 04:33:44   -24.328146  -2.09  -3.81    -2.0000           7
iter:  86 04:42:06   -24.318880  -1.34  -3.88    -2.0000          83
iter:  87 04:42:43   -24.330464  -1.81  -3.46    -2.0000           6
iter:  88 04:52:51   -24.341719  -2.29  -1.77    -2.0000         101
iter:  89 05:03:01   -24.328678  -1.41  -1.79    -2.0000         101
iter:  90 05:04:26   -24.305775  -1.39  -3.04    -2.0000           6
iter:  91 05:05:27   -24.301509  -0.98  -3.99    -2.0000          10
iter:  92 05:06:33   -24.334940  -2.34  -4.01c   -2.0000          11
iter:  93 05:07:21   -24.336626  -2.17  -2.70    -2.0000           8
iter:  94 05:08:22   -24.337792c -2.12  -5.10c   -2.0000          10
iter:  95 05:09:29   -24.317908  -1.02  -4.35c   -2.0000          11
iter:  96 05:10:05   -24.336152  -1.45  -4.29c   -2.0000           6
iter:  97 05:10:41   -24.342699  -1.82  -3.56    -2.0000           6
iter:  98 05:20:27   -24.335597  -1.27  -2.67    -2.0000          97
iter:  99 05:21:16   -24.344114  -1.50  -4.09c   -2.0000           8
iter: 100 05:22:34   -24.341237  -1.31  -3.34    -2.0000          13
iter: 101 05:23:23   -24.354200  -1.73  -4.02c   -2.0000           8
iter: 102 05:25:24   -24.378006  -0.97  -1.82    -2.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 103 05:26:30   -23.935246  -0.77  -0.92    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 104 05:27:43   -24.109199  -1.15  -4.29c   -2.0000           7
iter: 105 05:28:43   -24.244254  -0.80  -1.93    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 106 05:30:38   -24.348701  -1.02  -2.11    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 107 05:39:00   -24.273703  -0.96  -1.78    -2.0000          70
MOM has detected variational collapse, occupied orbitals have changed
iter: 108 05:40:07   -24.229790  -1.00  -0.96    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 109 05:49:05   -24.287448  -0.97  -1.84    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 110 06:01:24   -24.266981  -1.40  -3.13    -2.0000          21
iter: 111 06:02:36   -24.278609  -1.73  -3.61    -2.0000          12
iter: 112 06:12:46   -24.310302  -1.35  -2.09    -2.0000         101
iter: 113 06:22:53   -24.333173  -1.59  -1.82    -2.0000         101
iter: 114 06:33:02   -24.344770  -1.70  -1.81    -2.0000         101
iter: 115 06:53:18   -24.303001  +0.06  -1.80    -2.0000         100
MOM has detected variational collapse, occupied orbitals have changed
iter: 116 07:04:24   -24.312573  -1.72  -1.78    -2.0000         101
iter: 117 07:14:34   -24.317987  -1.37  -1.82    -2.0000         101
iter: 118 07:34:54   -24.324450  -2.49  -1.79    -2.0000         101
iter: 119 07:35:54   -24.337416  -1.08  -2.10    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 120 07:37:01   -24.290667  -0.98  -0.92    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 121 07:43:47   -24.356450  -1.31  -1.79    -2.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 122 07:52:57   -24.283115  -0.88  -0.90    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 123 07:55:04   -24.328577  -1.01  -1.90    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 124 07:56:59   -24.327348  -1.14  -1.79    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 125 08:08:03   -24.312582  -1.34  -1.91    -2.0000         101
iter: 126 08:09:03   -24.320955  -1.35  -1.76    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 127 08:19:01   -24.314001  -0.58  -1.91    -2.0000          90
MOM has detected variational collapse, occupied orbitals have changed
iter: 128 08:30:31   -24.324614  -1.35  -3.45    -2.0000          13
iter: 129 08:37:33   -24.335176  -1.04  -1.80    -2.0000          70
MOM has detected variational collapse, occupied orbitals have changed
iter: 130 08:48:43   -24.317385  -1.85  -1.79    -2.0000         101
iter: 131 08:57:46   -24.200395  -0.63  -1.96    -2.0000          90
MOM has detected variational collapse, occupied orbitals have changed
iter: 132 09:08:37   -24.322618  -2.53  -2.35    -2.0000           7
iter: 133 09:09:20   -24.324539  -2.31  -3.44    -2.0000           7
iter: 134 09:10:08   -24.326822c -2.07  -3.38    -2.0000           8
iter: 135 09:20:16   -24.330501c -1.78  -1.84    -2.0000         101
iter: 136 09:22:17   -24.311612  -0.90  -1.84    -2.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 137 09:23:48   -24.290916  -1.25  -2.81    -2.0000           8
iter: 138 09:25:49   -24.297542  -0.74  -1.91    -2.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 139 09:26:56   -24.290635  -0.89  -0.92    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 140 09:28:03   -24.288072  -1.04  -0.92    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 141 09:29:10   -24.251939  -0.87  -0.99    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 142 09:30:41   -24.297961  -1.54  -4.12c   -2.0000           7
iter: 143 09:31:29   -24.314925  -1.68  -3.44    -2.0000           8
iter: 144 09:32:36   -24.324886  -1.61  -2.74    -2.0000          11
iter: 145 09:33:06   -24.336904  -1.60  -4.13c   -2.0000           5
iter: 146 09:34:07   -24.337968  -0.95  -1.80    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 147 09:35:32   -24.283086  -1.29  -3.07    -2.0000           7
iter: 148 09:36:26   -24.308834  -1.55  -3.18    -2.0000           9
iter: 149 09:37:32   -24.314128  -1.40  -3.78    -2.0000          11
iter: 150 09:47:42   -24.319705  -1.47  -1.85    -2.0000         101
iter: 151 09:48:42   -24.323565  -0.69  -1.86    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 152 09:50:56   -24.319801c -1.02  -3.09    -2.0000          16
iter: 153 09:51:56   -24.349551  -1.02  -1.98    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 154 09:53:03   -24.311235  -1.05  -0.91    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 155 09:54:10   -24.284458  -0.91  -0.92    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 156 09:56:06   -24.371062  -1.22  -1.88    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 157 09:57:43   -24.311863  -1.90  -3.24    -2.0000           8
iter: 158 09:58:37   -24.318558  -2.21  -3.16    -2.0000           9
iter: 159 09:59:20   -24.320646  -2.55  -3.15    -2.0000           7
iter: 160 10:00:26   -24.321830c -2.78  -3.74    -2.0000          11
iter: 161 10:10:34   -24.321529c -2.67  -1.77    -2.0000         101
iter: 162 10:30:50   -24.329610  -1.34  -1.91    -2.0000         101
iter: 163 10:31:50   -24.345424  -0.92  -4.43c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 164 10:32:56   -24.313710  -0.98  -0.92    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 165 10:34:46   -24.368320  -1.18  -1.81    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 166 10:55:04   -24.317616  -1.90  -1.77    -2.0000         101
iter: 167 10:55:59   -24.322063  -2.06  -3.82    -2.0000           9
iter: 168 10:56:53   -24.326075  -1.84  -3.24    -2.0000           9
iter: 169 10:57:53   -24.197401  -0.32  -2.78    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 170 10:59:24   -24.254686  -0.82  -3.70    -2.0000           8
iter: 171 11:09:32   -24.284701  -0.84  -2.33    -2.0000         101
iter: 172 11:20:34   -24.317724  -1.45  -3.83    -2.0000           9
iter: 173 11:21:34   -24.332287  -1.39  -4.25c   -2.0000          10
iter: 174 11:22:35   -24.258960  -0.42  -1.83    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 175 11:24:30   -24.301892  -1.32  -3.92    -2.0000          11
iter: 176 11:34:40   -24.363320  -1.20  -2.08    -2.0000         101
iter: 177 11:35:48   -24.294415  -0.96  -0.92    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 178 11:46:59   -24.323935  -1.72  -3.11    -2.0000           9
iter: 179 11:57:12   -24.333671  -1.46  -1.83    -2.0000         101
iter: 180 12:10:29   -24.343421  -1.16  -1.82    -2.0000          30
MOM has detected variational collapse, occupied orbitals have changed
iter: 181 12:12:37   -24.316465  -1.88  -3.27    -2.0000           9
iter: 182 12:13:20   -24.320263  -2.00  -3.48    -2.0000           7
iter: 183 12:14:14   -24.322659  -2.42  -3.01    -2.0000           9
iter: 184 12:14:51   -24.323439c -3.20  -3.38    -2.0000           6
iter: 185 12:15:34   -24.323737c -3.34  -3.23    -2.0000           7
iter: 186 12:16:22   -24.323848c -3.15  -4.21c   -2.0000           8
iter: 187 12:17:05   -24.323872c -3.53  -3.19    -2.0000           7
iter: 188 12:17:41   -24.323939c -4.06  -2.75    -2.0000           6
iter: 189 12:17:54   -24.323952c -4.17  -4.16c   -2.0000           2
iter: 190 12:18:42   -24.323923c -3.12  -4.06c   -2.0000           8
iter: 191 12:18:49   -24.323939c -3.12  -3.88    -2.0000           1
iter: 192 12:19:37   -24.323909c -2.48  -2.86    -2.0000           8
iter: 193 12:20:32   -24.323967c -5.34  -2.34    -2.0000           9
iter: 194 12:20:38   -24.323967c -5.41  -4.63c   -2.0000           1
iter: 195 12:20:44   -24.323970c -5.79  -4.14c   -2.0000           1
iter: 196 12:20:51   -24.323972c -5.69  -4.11c   -2.0000           1
iter: 197 12:20:57   -24.323972c -6.47  -4.70c   -2.0000           1
iter: 198 12:21:03   -24.323972c -7.00  -5.01c   -2.0000           1
iter: 199 12:21:09   -24.323972c -7.13  -4.90c   -2.0000           1
iter: 200 12:21:15   -24.323972c -6.94  -4.98c   -2.0000           1
iter: 201 12:21:21   -24.323972c -7.46c -5.55c   -2.0000           1

Occupied states converged after 107 e/g evaluations
Unoccupied states are not converged.

Converged after 201 iterations.

Dipole moment: (0.000000, 0.000025, 0.000551) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.182629)
   1 C  ( 0.000000,  0.000000, -0.182632)
   2 H  ( 0.000000,  0.000000,  0.003699)
   3 H  ( 0.000000,  0.000000,  0.003705)
   4 H  ( 0.000000,  0.000000,  0.003706)
   5 H  ( 0.000000,  0.000000,  0.003701)

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

Kinetic:        +34.680032
Potential:      -35.162200
External:        +0.000000
XC:             -23.878822
Entropy (-ST):   +0.000000
Local:           +0.037017
SIC:             +0.000000
--------------------------
Free energy:    -24.323972
Extrapolated:   -24.323972

Spin contamination: 0.024044 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -22.95647    1.00000    -23.85845    1.00000
    1    -17.57243    1.00000    -18.08128    1.00000
    2    -15.18368    1.00000    -15.43598    1.00000
    3    -13.98724    1.00000    -14.30943    1.00000
    4    -11.88236    1.00000    -12.07428    1.00000
    5    -10.00920    0.00000    -12.03832    1.00000
    6     -3.76090    0.00000     -5.23745    0.00000
    7     -0.83018    0.00000     -1.78071    0.00000
    8     -0.19250    0.00000     -1.54716    1.00000
    9      0.01852    0.00000     -1.33461    0.00000
   10      0.25071    0.00000     -0.20485    0.00000
   11      0.27006    0.00000     -0.07322    0.00000
   12      0.32068    0.00000      0.13049    0.00000
   13      0.37495    0.00000      0.17401    0.00000
   14      0.40134    0.00000      0.22465    0.00000
   15      0.60716    0.00000      0.26870    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.675     2.675   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 2.722     0.154   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.120     0.120   0.0% |
 Communicate:                                0.046     0.046   0.0% |
 Poisson:                                    0.005     0.005   0.0% |
 XC 3D grid:                                 2.396     2.396   0.0% |
PWDescriptor:                                0.559     0.559   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               43325.956     1.285   0.0% |
 Apply H:                                    0.534     0.533   0.0% |
  HMM T:                                     0.001     0.001   0.0% |
 Density:                                    2.706     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       2.269     2.269   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.437     0.437   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               43292.119     4.450   0.0% |
  Get Search Direction:                      8.407     8.407   0.0% |
  Inner loop:                            43277.468    86.105   0.2% |
   Energy and gradients:                  3968.063     4.430   0.0% |
    Unitary gradients:                      14.196    14.196   0.0% |
    e/g grid calculations:                3949.437    52.753   0.1% |
     Apply H:                             3896.685  3886.352   9.0% |---|
      HMM T:                                10.333    10.333   0.0% |
   Unitary matrix:                           2.423     2.423   0.0% |
   Update Kohn-Sham energy:              39220.877    32.348   0.1% |
    Density:                             19250.481     0.196   0.0% |
     Atomic density matrices:                6.948     6.948   0.0% |
     Mix:                                16071.844 16071.844  37.1% |--------------|
     Multipole moments:                      5.319     5.319   0.0% |
     Pseudo density:                      3166.174  3166.042   7.3% |--|
      Symmetrize density:                    0.132     0.132   0.0% |
    Hamiltonian:                         19938.048  1129.915   2.6% ||
     Atomic:                                 1.618     1.589   0.0% |
      XC Correction:                         0.029     0.029   0.0% |
     Calculate atomic Hamiltonians:        860.904   860.904   2.0% ||
     Communicate:                          337.556   337.556   0.8% |
     New Kinetic Energy:                     7.039     7.039   0.0% |
     Poisson:                               34.221    34.221   0.1% |
     XC 3D grid:                         17566.794 17566.794  40.5% |---------------|
  Orthonormalize:                            1.794     0.052   0.0% |
   calc_s_matrix:                            0.164     0.164   0.0% |
   inverse-cholesky:                         0.092     0.092   0.0% |
   projections:                              1.133     1.133   0.0% |
   rotate_psi_s:                             0.353     0.353   0.0% |
 Hamiltonian:                                2.785     0.154   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.118     0.118   0.0% |
  Communicate:                               0.047     0.047   0.0% |
  New Kinetic Energy:                        0.001     0.001   0.0% |
  Poisson:                                   0.004     0.004   0.0% |
  XC 3D grid:                                2.461     2.461   0.0% |
 Orthonormalize:                             0.010     0.000   0.0% |
  Orthonormalize:                            0.010     0.000   0.0% |
   calc_s_matrix:                            0.001     0.001   0.0% |
   inverse-cholesky:                         0.002     0.002   0.0% |
   projections:                              0.005     0.005   0.0% |
   rotate_psi_s:                             0.001     0.001   0.0% |
 Subspace diag:                             26.512     0.013   0.0% |
  calc_h_matrix:                            26.391     0.085   0.0% |
   Apply H:                                 26.305    26.235   0.1% |
    HMM T:                                   0.071     0.071   0.0% |
  diagonalize:                               0.055     0.055   0.0% |
  rotate_psi:                                0.054     0.054   0.0% |
 projections:                                0.005     0.005   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       7.870     7.870   0.0% |
-------------------------------------------------------------------
Total:                                             43339.783 100.0%

Memory usage: 1.80 GiB
Date: Sun Oct 22 12:21:28 2023
