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

User:   aes38@compute-76
Date:   Sun Oct 22 13:22:59 2023
Arch:   x86_64
Pid:    687526
CWD:    /users/home/aes38/Rydberg/new/ethylene/SCAN/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: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ethylene/pw/fourthext/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: 1214.70 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: 1214.70 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 13:25:27   -25.941164  -1.09  -3.48    -2.0000           6
iter:   2 13:26:00   -25.948429  -1.99  -4.57c   -2.0000           3
iter:   3 13:26:22   -25.949221  -2.55  -3.95    -2.0000           2
iter:   4 13:26:55   -25.949398c -3.17  -3.03    -2.0000           3
iter:   5 13:27:40   -25.949453c -3.46  -4.56c   -2.0000           4
iter:   6 13:28:24   -25.949474c -3.29  -4.57c   -2.0000           4
iter:   7 13:29:09   -25.949497c -3.59  -4.08c   -2.0000           4
iter:   8 13:29:20   -25.949513c -4.14  -4.16c   -2.0000           1
iter:   9 13:29:43   -25.949521c -4.21  -4.22c   -2.0000           2
iter:  10 13:30:16   -25.949523c -4.36  -3.06    -2.0000           3
iter:  11 13:30:27   -25.949525c -4.69  -4.70c   -2.0000           1
iter:  12 13:31:23   -25.949521c -3.95  -4.21c   -2.0000           5
iter:  13 13:32:08   -25.949525c -5.07  -3.99    -2.0000           4
iter:  14 13:32:19   -25.949525c -5.32  -5.06c   -2.0000           1
iter:  15 13:33:15   -25.949524c -4.28  -3.87    -2.0000           5
iter:  16 13:33:27   -25.949526c -4.52  -4.61c   -2.0000           1
iter:  17 13:34:24   -25.949509c -3.38  -3.58    -2.0000           5
iter:  18 13:35:22   -25.949525c -4.85  -4.30c   -2.0000           5
iter:  19 13:35:33   -25.949526c -5.16  -4.75c   -2.0000           1
iter:  20 13:36:30   -25.949519c -3.79  -3.75    -2.0000           5
iter:  21 13:37:16   -25.949525c -5.03  -3.79    -2.0000           4
iter:  22 13:37:28   -25.949526c -5.31  -4.91c   -2.0000           1
iter:  23 13:38:02   -25.949521c -3.93  -2.82    -2.0000           3
iter:  24 13:38:48   -25.949526c -5.30  -3.83    -2.0000           4
iter:  25 13:38:59   -25.949526c -5.56  -4.92c   -2.0000           1
iter:  26 13:39:57   -25.949524c -4.32  -3.59    -2.0000           5
iter:  27 13:40:08   -25.949526c -4.55  -4.54c   -2.0000           1
iter:  28 13:41:17   -25.949504c -3.27  -4.81c   -2.0000           6
iter:  29 13:42:14   -25.949525c -4.88  -4.20c   -2.0000           5
iter:  30 13:42:25   -25.949526c -5.16  -4.67c   -2.0000           1
iter:  31 13:43:11   -25.949518c -3.71  -3.66    -2.0000           4
iter:  32 13:44:08   -25.949526c -5.06  -3.75    -2.0000           5
iter:  33 13:44:20   -25.949526c -5.29  -4.79c   -2.0000           1
iter:  34 13:45:06   -25.949519c -3.80  -4.18c   -2.0000           4
iter:  35 13:45:52   -25.949526c -5.26  -3.97    -2.0000           4
iter:  36 13:46:03   -25.949526c -5.51  -4.88c   -2.0000           1
iter:  37 13:47:00   -25.949522c -3.99  -2.79    -2.0000           5
iter:  38 13:47:46   -25.949526c -5.36  -3.99    -2.0000           4
iter:  39 13:47:57   -25.949526c -5.58  -4.92c   -2.0000           1
iter:  40 13:48:54   -25.949522c -4.06  -3.33    -2.0000           5
iter:  41 13:49:51   -25.949526c -5.41  -2.47    -2.0000           5
iter:  42 13:50:03   -25.949526c -5.64  -4.93c   -2.0000           1
iter:  43 13:51:00   -25.949523c -4.11  -2.10    -2.0000           5
iter:  44 13:51:58   -25.949526c -5.54  -3.03    -2.0000           5
iter:  45 13:52:09   -25.949526c -5.69  -4.97c   -2.0000           1
iter:  46 13:53:07   -25.949523c -4.17  -3.40    -2.0000           5
iter:  47 13:54:15   -25.949526c -5.57  -4.28c   -2.0000           6
iter:  48 13:54:27   -25.949526c -5.75  -4.98c   -2.0000           1
iter:  49 13:55:24   -25.949523c -4.19  -3.33    -2.0000           5
iter:  50 13:56:33   -25.949526c -5.62  -3.34    -2.0000           6
iter:  51 13:56:44   -25.949526c -5.75  -4.99c   -2.0000           1
iter:  52 13:57:42   -25.949522c -4.05  -3.42    -2.0000           5
iter:  53 13:58:39   -25.949526c -5.59  -3.89    -2.0000           5
iter:  54 13:58:50   -25.949526c -5.76  -4.78c   -2.0000           1
iter:  55 13:59:47   -25.949524c -4.31  -3.31    -2.0000           5
iter:  56 14:00:56   -25.949526c -5.37  -5.16c   -2.0000           6
iter:  57 14:01:08   -25.949526c -5.52  -4.66c   -2.0000           1
iter:  58 14:02:17   -25.949522c -3.99  -4.46c   -2.0000           6
iter:  59 14:03:25   -25.949526c -5.41  -4.64c   -2.0000           6
iter:  60 14:03:37   -25.949526c -5.61  -4.75c   -2.0000           1
iter:  61 14:04:45   -25.949512c -3.48  -4.51c   -2.0000           6
iter:  62 14:05:54   -25.949526c -5.38  -4.52c   -2.0000           6
iter:  63 14:06:06   -25.949526c -5.60  -4.72c   -2.0000           1
iter:  64 14:07:14   -25.949485c -3.03  -4.43c   -2.0000           6
iter:  65 14:08:24   -25.949526c -5.34  -4.60c   -2.0000           6
iter:  66 14:08:35   -25.949526c -5.57  -4.68c   -2.0000           1
iter:  67 14:09:44   -25.949435c -2.68  -4.42c   -2.0000           6
iter:  68 14:10:53   -25.949526c -5.27  -3.86    -2.0000           6
iter:  69 14:11:04   -25.949526c -5.50  -4.64c   -2.0000           1
iter:  70 14:12:13   -25.949206c -2.14  -4.06c   -2.0000           6
iter:  71 14:13:22   -25.949526c -5.11  -4.01c   -2.0000           6
iter:  72 14:13:33   -25.949526c -5.40  -4.51c   -2.0000           1
iter:  73 14:14:53   -25.948212c -1.57  -3.45    -2.0000           7
iter:  74 14:16:02   -25.949526c -4.72  -4.31c   -2.0000           6
iter:  75 14:16:14   -25.949527c -5.04  -4.33c   -2.0000           1
iter:  76 14:17:34   -25.948710c -1.75  -4.46c   -2.0000           7
iter:  77 14:18:43   -25.949524c -4.35  -3.15    -2.0000           6
iter:  78 14:19:40   -25.949526c -5.39  -4.86c   -2.0000           5
iter:  79 14:19:52   -25.949526c -5.66  -4.97c   -2.0000           1
iter:  80 14:21:12   -25.949453c -2.73  -4.48c   -2.0000           7
iter:  81 14:22:21   -25.949526c -5.41  -2.57    -2.0000           6
iter:  82 14:22:32   -25.949526c -5.67  -4.86c   -2.0000           1
iter:  83 14:23:53   -25.949422c -2.56  -4.47c   -2.0000           7
iter:  84 14:24:50   -25.949526c -5.31  -3.87    -2.0000           5
iter:  85 14:25:02   -25.949526c -5.63  -4.76c   -2.0000           1
iter:  86 14:26:10   -25.949507c -3.33  -4.14c   -2.0000           6
iter:  87 14:27:19   -25.949526c -5.23  -4.19c   -2.0000           6
iter:  88 14:27:30   -25.949526c -5.50  -4.60c   -2.0000           1
iter:  89 14:28:39   -25.949495c -3.11  -3.55    -2.0000           6
iter:  90 14:29:48   -25.949526c -5.13  -3.78    -2.0000           6
iter:  91 14:29:59   -25.949526c -5.44  -4.54c   -2.0000           1
iter:  92 14:31:08   -25.949380c -2.45  -3.98    -2.0000           6
iter:  93 14:32:17   -25.949526c -5.00  -4.10c   -2.0000           6
iter:  94 14:32:28   -25.949526c -5.29  -4.40c   -2.0000           1
iter:  95 14:33:49   -25.949122c -2.01  -4.49c   -2.0000           7
iter:  96 14:35:09   -25.949525c -4.81  -3.75    -2.0000           7
iter:  97 14:35:32   -25.949527c -4.94  -4.07c   -2.0000           2
iter:  98 14:36:41   -25.949362c -2.38  -4.40c   -2.0000           6
iter:  99 14:37:50   -25.949524c -4.34  -4.35c   -2.0000           6
iter: 100 14:38:01   -25.949527c -4.86  -4.40c   -2.0000           1
iter: 101 14:39:10   -25.949482c -2.95  -4.30c   -2.0000           6
iter: 102 14:40:18   -25.949525c -4.59  -4.42c   -2.0000           6
iter: 103 14:40:29   -25.949527c -4.92  -4.41c   -2.0000           1
iter: 104 14:41:34   -25.949453c -2.72  -3.95    -2.0000           6
iter: 105 14:42:39   -25.949525c -4.63  -4.25c   -2.0000           6
iter: 106 14:42:50   -25.949526c -4.98  -4.43c   -2.0000           1
iter: 107 14:44:06   -25.949366c -2.42  -4.09c   -2.0000           7
iter: 108 14:45:11   -25.949525c -4.69  -4.63c   -2.0000           6
iter: 109 14:45:33   -25.949527c -4.81  -4.01c   -2.0000           2
iter: 110 14:46:48   -25.949175c -2.09  -3.94    -2.0000           7
iter: 111 14:47:53   -25.949524c -4.26  -4.08c   -2.0000           6
iter: 112 14:48:48   -25.949526c -5.47  -4.47c   -2.0000           5
iter: 113 14:48:59   -25.949526c -5.71  -5.16c   -2.0000           1
iter: 114 14:49:53   -25.949523c -4.13  -3.30    -2.0000           5
iter: 115 14:50:48   -25.949526c -5.60  -5.10c   -2.0000           5
iter: 116 14:50:58   -25.949526c -5.90  -5.15c   -2.0000           1
iter: 117 14:51:53   -25.949524c -4.38  -3.82    -2.0000           5
iter: 118 14:52:15   -25.949527c -4.52  -3.98    -2.0000           2
iter: 119 14:53:30   -25.948585c -1.72  -4.44c   -2.0000           7
iter: 120 14:54:46   -25.949524c -4.20  -4.39c   -2.0000           7
iter: 121 14:55:41   -25.949526c -5.21  -5.00c   -2.0000           5
iter: 122 14:55:52   -25.949526c -5.54  -4.98c   -2.0000           1
iter: 123 14:56:57   -25.949520c -3.80  -4.81c   -2.0000           6
iter: 124 14:57:51   -25.949526c -5.44  -4.73c   -2.0000           5
iter: 125 14:58:02   -25.949526c -5.74  -5.00c   -2.0000           1
iter: 126 14:59:07   -25.949521c -3.93  -4.63c   -2.0000           6
iter: 127 15:00:01   -25.949526c -5.43  -5.25c   -2.0000           5
iter: 128 15:00:23   -25.949526c -5.54  -4.31c   -2.0000           2
iter: 129 15:01:17   -25.949521c -3.89  -4.39c   -2.0000           5
iter: 130 15:02:12   -25.949526c -5.18  -3.86    -2.0000           5
iter: 131 15:03:17   -25.949526c -5.31  -3.64    -2.0000           6
iter: 132 15:03:28   -25.949526c -5.63  -4.86c   -2.0000           1
iter: 133 15:04:22   -25.949524c -4.31  -3.65    -2.0000           5
iter: 134 15:05:28   -25.949526c -5.63  -4.38c   -2.0000           6
iter: 135 15:05:39   -25.949526c -5.84  -4.95c   -2.0000           1
iter: 136 15:06:44   -25.949524c -4.38  -4.78c   -2.0000           6
iter: 137 15:07:49   -25.949526c -5.66  -2.89    -2.0000           6
iter: 138 15:08:00   -25.949526c -5.79  -4.96c   -2.0000           1
iter: 139 15:08:54   -25.949523c -4.16  -4.05c   -2.0000           5
iter: 140 15:10:00   -25.949526c -5.58  -4.63c   -2.0000           6
iter: 141 15:10:11   -25.949526c -5.77  -4.83c   -2.0000           1
iter: 142 15:11:16   -25.949523c -4.07  -4.20c   -2.0000           6
iter: 143 15:12:22   -25.949526c -5.48  -4.28c   -2.0000           6
iter: 144 15:12:33   -25.949526c -5.65  -4.78c   -2.0000           1
iter: 145 15:13:38   -25.949517c -3.64  -3.87    -2.0000           6
iter: 146 15:14:44   -25.949526c -5.40  -4.35c   -2.0000           6
iter: 147 15:15:06   -25.949526c -5.48  -4.41c   -2.0000           2
iter: 148 15:15:49   -25.949488c -3.00  -3.57    -2.0000           4
iter: 149 15:16:44   -25.949526c -4.91  -4.44c   -2.0000           5
iter: 150 15:17:06   -25.949526c -5.28  -4.29c   -2.0000           2
iter: 151 15:18:22   -25.945639c -1.06  -3.82    -2.0000           7
iter: 152 15:19:49   -25.949525c -4.68  -3.98    -2.0000           8
iter: 153 15:20:33   -25.949526c -5.09  -3.78    -2.0000           4
iter: 154 15:20:54   -25.949526c -5.31  -4.30c   -2.0000           2
iter: 155 15:22:10   -25.948962c -1.81  -3.33    -2.0000           7
iter: 156 15:23:27   -25.949526c -4.89  -3.77    -2.0000           7
iter: 157 15:23:48   -25.949526c -5.11  -4.13c   -2.0000           2
iter: 158 15:24:54   -25.949188c -2.05  -3.91    -2.0000           6
iter: 159 15:26:10   -25.949525c -4.40  -3.13    -2.0000           7
iter: 160 15:26:32   -25.949527c -4.78  -3.97    -2.0000           2
iter: 161 15:27:37   -25.947922c -1.38  -4.15c   -2.0000           6
iter: 162 15:28:53   -25.949524c -4.17  -4.37c   -2.0000           7
iter: 163 15:29:37   -25.949526c -5.39  -3.64    -2.0000           4
iter: 164 15:29:48   -25.949526c -5.74  -5.32c   -2.0000           1
iter: 165 15:30:09   -25.949526c -5.22  -4.00    -2.0000           2
iter: 166 15:31:15   -25.949470c -2.80  -4.06c   -2.0000           6
iter: 167 15:32:20   -25.949525c -4.46  -4.79c   -2.0000           6
iter: 168 15:32:42   -25.949527c -4.74  -3.97    -2.0000           2
iter: 169 15:34:30   -25.937665  -0.67  -4.16c   -2.0000          10
iter: 170 15:35:58   -25.949504  -3.16  -3.08    -2.0000           8
iter: 171 15:37:03   -25.949501  -3.11  -4.63c   -2.0000           6
iter: 172 15:38:08   -25.949526c -5.21  -4.75c   -2.0000           6
iter: 173 15:38:19   -25.949526c -5.52  -5.34c   -2.0000           1
iter: 174 15:38:30   -25.949526c -5.48  -4.85c   -2.0000           1
iter: 175 15:38:41   -25.949526c -5.75  -5.47c   -2.0000           1
iter: 176 15:38:52   -25.949526c -5.48  -5.21c   -2.0000           1
iter: 177 15:39:03   -25.949526c -5.29  -5.15c   -2.0000           1
iter: 178 15:39:14   -25.949526c -4.97  -4.67c   -2.0000           1
iter: 179 15:39:57   -25.949524c -4.52  -4.06c   -2.0000           4
iter: 180 15:41:03   -25.949525c -5.05  -3.28    -2.0000           6
iter: 181 15:42:08   -25.949522c -4.05  -3.89    -2.0000           6
iter: 182 15:43:02   -25.949526c -5.75  -2.31    -2.0000           5
iter: 183 15:43:13   -25.949526c -5.88  -4.79c   -2.0000           1
iter: 184 15:44:08   -25.949525c -4.96  -3.16    -2.0000           5
iter: 185 15:44:40   -25.949526c -5.24  -4.21c   -2.0000           3
iter: 186 15:45:46   -25.949525c -4.48  -3.21    -2.0000           6
iter: 187 15:45:57   -25.949526c -4.75  -4.48c   -2.0000           1
iter: 188 15:47:02   -25.949491c -3.08  -3.40    -2.0000           6
iter: 189 15:48:08   -25.949526c -4.97  -3.78    -2.0000           6
iter: 190 15:48:19   -25.949526c -5.23  -4.52c   -2.0000           1
iter: 191 15:49:35   -25.949484c -3.03  -3.79    -2.0000           7
iter: 192 15:50:51   -25.949526c -5.05  -4.64c   -2.0000           7
iter: 193 15:51:02   -25.949526c -5.32  -4.55c   -2.0000           1
iter: 194 15:52:18   -25.949071c -2.04  -1.78    -2.0000           7
iter: 195 15:53:34   -25.949526c -4.98  -3.91    -2.0000           7
iter: 196 15:53:45   -25.949526c -5.29  -4.47c   -2.0000           1
iter: 197 15:55:22   -25.942358  -1.02  -3.83    -2.0000           9
iter: 198 15:56:50   -25.949525  -4.46  -3.71    -2.0000           8
iter: 199 15:57:55   -25.949525  -4.69  -4.21c   -2.0000           6
iter: 200 15:58:06   -25.949526c -5.06  -4.55c   -2.0000           1
iter: 201 15:59:22   -25.949279c -2.27  -3.60    -2.0000           7
iter: 202 16:00:38   -25.949525c -4.79  -4.15c   -2.0000           7
iter: 203 16:00:49   -25.949526c -5.17  -4.45c   -2.0000           1
iter: 204 16:02:05   -25.948568c -1.66  -3.83    -2.0000           7
iter: 205 16:03:22   -25.949525c -4.63  -4.33c   -2.0000           7
iter: 206 16:04:27   -25.949526c -5.71  -3.52    -2.0000           6
iter: 207 16:04:39   -25.949526c -6.02c -5.62c   -2.0000           1

Occupied states converged after 870 e/g evaluations
Unoccupied states are not converged.

Converged after 207 iterations.

Dipole moment: (0.000001, 0.000012, -0.000031) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.182887)
   1 C  ( 0.000000,  0.000000, -0.182886)
   2 H  ( 0.000000,  0.000000,  0.004998)
   3 H  ( 0.000000,  0.000000,  0.004995)
   4 H  ( 0.000000,  0.000000,  0.004994)
   5 H  ( 0.000000,  0.000000,  0.004998)

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

Kinetic:        +32.190631
Potential:      -32.704238
External:        +0.000000
XC:             -25.457529
Entropy (-ST):   +0.000000
Local:           +0.021610
SIC:             +0.000000
--------------------------
Free energy:    -25.949526
Extrapolated:   -25.949526

Spin contamination: 0.035440 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -23.77081    1.00000    -25.06741    1.00000
    1    -18.24291    1.00000    -18.91899    1.00000
    2    -15.73654    1.00000    -15.94272    1.00000
    3    -14.46959    1.00000    -14.74121    1.00000
    4    -12.27897    1.00000    -12.54038    1.00000
    5     -9.44033    0.00000    -12.44727    1.00000
    6     -3.06531    0.00000     -5.18181    0.00000
    7     -0.86108    0.00000     -1.53343    1.00000
    8     -0.47109    0.00000     -1.42616    0.00000
    9     -0.29097    0.00000     -1.07899    0.00000
   10      0.07183    0.00000     -0.03288    0.00000
   11      0.09112    0.00000      0.03623    0.00000
   12      0.27870    0.00000      0.24555    0.00000
   13      0.38558    0.00000      0.32944    0.00000
   14      0.42966    0.00000      0.33581    0.00000
   15      0.43320    0.00000      0.38141    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.196     2.196   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 6.764     0.121   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:                                0.178     0.178   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.005     0.005   0.0% |
 XC 3D grid:                                 6.392     6.392   0.1% |
PWDescriptor:                                0.473     0.473   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                9692.491     0.208   0.0% |
 Apply H:                                    1.652     1.651   0.0% |
  HMM T:                                     0.001     0.001   0.0% |
 Density:                                    2.491     0.000   0.0% |
  Atomic density matrices:                   0.010     0.010   0.0% |
  Mix:                                       2.145     2.145   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.336     0.336   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                9680.849     2.426   0.0% |
  Get Search Direction:                      6.751     6.751   0.1% |
  Inner loop:                             9670.330     6.694   0.1% |
   Energy and gradients:                  1444.885     0.371   0.0% |
    Unitary gradients:                       1.589     1.589   0.0% |
    e/g grid calculations:                1442.925     4.318   0.0% |
     Apply H:                             1438.607  1438.090  14.8% |-----|
      HMM T:                                 0.518     0.518   0.0% |
   Unitary matrix:                           0.249     0.249   0.0% |
   Update Kohn-Sham energy:               8218.501     2.111   0.0% |
    Density:                              2111.250     0.020   0.0% |
     Atomic density matrices:                8.628     8.628   0.1% |
     Mix:                                 1811.059  1811.059  18.6% |------|
     Multipole moments:                      0.195     0.195   0.0% |
     Pseudo density:                       291.348   291.333   3.0% ||
      Symmetrize density:                    0.015     0.015   0.0% |
    Hamiltonian:                          6105.140   105.724   1.1% |
     Atomic:                                 0.171     0.168   0.0% |
      XC Correction:                         0.003     0.003   0.0% |
     Calculate atomic Hamiltonians:         59.506    59.506   0.6% |
     Communicate:                           52.286    52.286   0.5% |
     New Kinetic Energy:                     0.564     0.564   0.0% |
     Poisson:                                2.614     2.614   0.0% |
     XC 3D grid:                          5884.275  5884.275  60.6% |-----------------------|
  Orthonormalize:                            1.343     0.045   0.0% |
   calc_s_matrix:                            0.157     0.157   0.0% |
   inverse-cholesky:                         0.113     0.113   0.0% |
   projections:                              0.854     0.854   0.0% |
   rotate_psi_s:                             0.174     0.174   0.0% |
 Hamiltonian:                                7.280     0.123   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:                                7.023     7.023   0.1% |
 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% |
 projections:                                0.003     0.003   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       9.636     9.636   0.1% |
-------------------------------------------------------------------
Total:                                              9711.560 100.0%

Memory usage: 1.96 GiB
Date: Sun Oct 22 16:04:51 2023
