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

User:   aes38@compute-37
Date:   Sun Oct 22 13:23:05 2023
Arch:   x86_64
Pid:    2833736
CWD:    /users/home/aes38/Rydberg/new/ethylene/SCAN/seventhext
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/seventhext/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: 1218.02 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: 1218.02 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 13:24:51   -25.624993  -1.08  -3.37    -2.0000           4
iter:   2 13:25:25   -25.633172  -1.93  -4.35c   -2.0000           3
iter:   3 13:26:54   -25.633743  -2.05  -3.95    -2.0000           8
iter:   4 13:28:35   -25.633353c -1.95  -2.80    -2.0000           9
iter:   5 13:29:31   -25.633932c -2.22  -3.16    -2.0000           5
iter:   6 13:31:34   -25.633901c -2.09  -3.29    -2.0000          11
iter:   7 13:33:04   -25.634006c -2.44  -3.58    -2.0000           8
iter:   8 13:34:11   -25.633980c -2.34  -3.81    -2.0000           6
iter:   9 13:35:19   -25.634030c -2.62  -2.87    -2.0000           6
iter:  10 13:35:30   -25.634060c -2.66  -4.36c   -2.0000           1
iter:  11 13:36:48   -25.632366c -1.71  -2.09    -2.0000           7
iter:  12 13:38:18   -25.633995c -2.19  -3.46    -2.0000           8
iter:  13 13:54:09   -25.631981c -1.55  -3.23    -2.0000          85
iter:  14 13:55:39   -25.633950c -2.22  -3.66    -2.0000           8
iter:  15 13:57:08   -25.633610c -1.95  -3.25    -2.0000           8
iter:  16 13:58:37   -25.634114c -2.58  -4.08c   -2.0000           8
iter:  17 14:00:18   -25.633931c -2.19  -3.92    -2.0000           9
iter:  18 14:01:03   -25.634147c -2.96  -2.73    -2.0000           4
iter:  19 14:02:21   -25.634145c -2.79  -3.84    -2.0000           7
iter:  20 14:03:17   -25.634158c -3.22  -3.16    -2.0000           5
iter:  21 14:03:28   -25.634162c -3.23  -4.81c   -2.0000           1
iter:  22 14:04:58   -25.632538c -1.72  -2.96    -2.0000           8
iter:  23 14:06:27   -25.634155c -2.83  -3.34    -2.0000           8
iter:  24 14:08:19   -25.633970c -2.17  -4.62c   -2.0000          10
iter:  25 14:09:48   -25.634176c -3.38  -3.84    -2.0000           8
iter:  26 14:10:00   -25.634188c -3.45  -4.42c   -2.0000           1
iter:  27 14:11:29   -25.632056c -1.68  -3.30    -2.0000           8
iter:  28 14:12:48   -25.634146c -2.60  -3.22    -2.0000           7
iter:  29 14:14:28   -25.633568c -1.91  -3.76    -2.0000           9
iter:  30 14:16:21   -25.634163c -2.80  -4.28c   -2.0000          10
iter:  31 14:17:39   -25.634115c -2.52  -3.65    -2.0000           7
iter:  32 14:19:09   -25.634191c -3.64  -4.14c   -2.0000           8
iter:  33 14:19:20   -25.634196c -3.67  -4.67c   -2.0000           1
iter:  34 14:20:50   -25.631454c -1.60  -4.17c   -2.0000           8
iter:  35 14:22:31   -25.634154c -2.64  -3.70    -2.0000           9
iter:  36 14:24:11   -25.633526c -1.95  -2.03    -2.0000           9
iter:  37 14:25:41   -25.634160c -2.79  -3.57    -2.0000           8
iter:  38 14:27:11   -25.634082c -2.36  -3.77    -2.0000           8
iter:  39 14:28:29   -25.634198c -3.98  -3.17    -2.0000           7
iter:  40 14:28:40   -25.634200c -4.02  -4.91c   -2.0000           1
iter:  41 14:30:09   -25.633303c -1.87  -2.99    -2.0000           8
iter:  42 14:31:50   -25.634197c -3.50  -3.54    -2.0000           9
iter:  43 14:32:35   -25.634182c -2.95  -2.58    -2.0000           4
iter:  44 14:33:53   -25.634202c -4.23  -4.33c   -2.0000           7
iter:  45 14:34:04   -25.634202c -4.26  -5.24c   -2.0000           1
iter:  46 14:34:15   -25.634209c -4.14  -3.68    -2.0000           1
iter:  47 14:35:56   -25.634195c -2.86  -4.02c   -2.0000           9
iter:  48 14:36:07   -25.634183c -2.76  -4.17c   -2.0000           1
iter:  49 14:37:26   -25.630077c -1.27  -4.00c   -2.0000           7
iter:  50 14:38:11   -25.634158c -2.86  -3.39    -2.0000           4
iter:  51 14:39:41   -25.632571c -1.69  -3.16    -2.0000           8
iter:  52 14:41:22   -25.634119c -2.51  -3.91    -2.0000           9
iter:  53 14:43:03   -25.633586c -1.87  -3.74    -2.0000           9
iter:  54 14:44:10   -25.634147c -2.63  -2.93    -2.0000           6
iter:  55 14:45:28   -25.634133c -2.57  -3.59    -2.0000           7
iter:  56 14:46:24   -25.634167c -2.95  -3.48    -2.0000           5
iter:  57 14:46:35   -25.634170c -2.94  -4.62c   -2.0000           1
iter:  58 14:48:05   -25.633310c -1.88  -3.56    -2.0000           8
iter:  59 14:49:34   -25.634175c -2.94  -3.08    -2.0000           8
iter:  60 14:50:53   -25.634133c -2.54  -3.96    -2.0000           7
iter:  61 14:52:11   -25.634184c -3.18  -3.76    -2.0000           7
iter:  62 14:52:22   -25.634186c -3.21  -5.24c   -2.0000           1
iter:  63 14:54:03   -25.634188c -2.80  -3.91    -2.0000           9
iter:  64 14:55:21   -25.634202c -3.63  -3.66    -2.0000           7
iter:  65 14:55:33   -25.634206c -3.83  -4.73c   -2.0000           1
iter:  66 14:55:44   -25.634211c -4.53  -4.06c   -2.0000           1
iter:  67 14:55:55   -25.634212c -4.91  -4.65c   -2.0000           1
iter:  68 14:57:13   -25.634169c -2.73  -2.99    -2.0000           7
iter:  69 14:58:21   -25.634208c -3.59  -3.22    -2.0000           6
iter:  70 14:58:32   -25.634218c -3.58  -4.51c   -2.0000           1
iter:  71 15:00:01   -25.631794c -1.57  -4.05c   -2.0000           8
iter:  72 15:01:42   -25.634136c -2.45  -3.58    -2.0000           9
iter:  73 15:02:49   -25.633489c -1.91  -3.03    -2.0000           6
iter:  74 15:03:56   -25.634150c -2.61  -3.91    -2.0000           6
iter:  75 15:06:00   -25.633963c -2.15  -4.62c   -2.0000          11
iter:  76 15:07:18   -25.634208c -3.76  -2.87    -2.0000           7
iter:  77 15:08:36   -25.634208c -3.84  -3.79    -2.0000           7
iter:  78 15:08:47   -25.634212c -3.86  -4.88c   -2.0000           1
iter:  79 15:10:17   -25.632120c -1.65  -4.25c   -2.0000           8
iter:  80 15:11:57   -25.634178c -2.77  -3.67    -2.0000           9
iter:  81 15:13:49   -25.633804c -2.07  -4.19c   -2.0000          10
iter:  82 15:15:19   -25.634196c -3.16  -3.55    -2.0000           8
iter:  83 15:16:37   -25.634188c -2.91  -3.93    -2.0000           7
iter:  84 15:17:22   -25.634211c -4.79  -2.74    -2.0000           4
iter:  85 15:17:33   -25.634211c -4.83  -5.65c   -2.0000           1
iter:  86 15:18:52   -25.634203c -3.43  -3.33    -2.0000           7
iter:  87 15:20:11   -25.634211c -4.63  -3.72    -2.0000           7
iter:  88 15:20:22   -25.634211c -4.68  -5.03c   -2.0000           1
iter:  89 15:22:03   -25.633406c -1.80  -4.70c   -2.0000           9
iter:  90 15:23:43   -25.634207c -3.85  -3.42    -2.0000           9
iter:  91 15:25:02   -25.634190c -3.35  -2.57    -2.0000           7
iter:  92 15:25:47   -25.634213c -3.73  -4.52c   -2.0000           4
iter:  93 15:26:54   -25.634148c -2.67  -3.65    -2.0000           6
iter:  94 15:28:23   -25.634207c -3.73  -3.78    -2.0000           8
iter:  95 15:28:35   -25.634218c -3.80  -4.30c   -2.0000           1
iter:  96 15:30:05   -25.632283c -1.67  -3.64    -2.0000           8
iter:  97 15:31:45   -25.634166c -2.77  -3.98    -2.0000           9
iter:  98 15:33:49   -25.633779c -1.95  -4.03c   -2.0000          11
iter:  99 15:35:19   -25.634208c -3.82  -3.19    -2.0000           8
iter: 100 15:35:30   -25.634216c -3.86  -4.55c   -2.0000           1
iter: 101 15:36:59   -25.631529c -1.63  -4.20c   -2.0000           8
iter: 102 15:38:41   -25.634167c -2.78  -4.29c   -2.0000           9
iter: 103 15:40:10   -25.633797c -2.01  -2.79    -2.0000           8
iter: 104 15:41:39   -25.634204c -3.46  -3.28    -2.0000           8
iter: 105 15:43:09   -25.634203c -3.47  -5.04c   -2.0000           8
iter: 106 15:43:20   -25.634216c -3.50  -4.52c   -2.0000           1
iter: 107 15:44:50   -25.628479c -1.48  -2.54    -2.0000           8
iter: 108 15:46:31   -25.634001c -2.26  -3.99    -2.0000           9
iter: 109 16:05:22   -25.639356  -1.63  -1.86    -2.0000         101
iter: 110 16:06:41   -25.627523  -1.48  -4.09c   -2.0000           7
iter: 111 16:08:33   -25.710673  -0.74  -2.53    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 112 16:11:12   -25.621019  -1.49  -4.58c   -2.0000           8
iter: 113 16:12:41   -25.620474  -1.34  -3.17    -2.0000           8
iter: 114 16:14:00   -25.632534  -2.31  -2.89    -2.0000           7
iter: 115 16:14:22   -25.633268  -2.69  -4.15c   -2.0000           2
iter: 116 16:15:52   -25.633922c -3.12  -3.63    -2.0000           8
iter: 117 16:16:59   -25.633976c -3.10  -2.91    -2.0000           6
iter: 118 16:17:55   -25.634024c -3.95  -3.48    -2.0000           5
iter: 119 16:18:06   -25.634041c -4.02  -4.26c   -2.0000           1
iter: 120 16:19:25   -25.634110c -3.09  -4.14c   -2.0000           7
iter: 121 16:19:36   -25.634124c -3.10  -3.50    -2.0000           1
iter: 122 16:20:55   -25.633154c -2.07  -3.41    -2.0000           7
iter: 123 16:22:02   -25.634182c -3.86  -3.65    -2.0000           6
iter: 124 16:23:09   -25.634194c -4.55  -3.98    -2.0000           6
iter: 125 16:23:21   -25.634197c -4.69  -4.53c   -2.0000           1
iter: 126 16:24:28   -25.634195c -3.74  -3.10    -2.0000           6
iter: 127 16:25:13   -25.634206c -4.47  -3.48    -2.0000           4
iter: 128 16:26:20   -25.634203c -4.31  -3.91    -2.0000           6
iter: 129 16:26:32   -25.634207c -4.33  -4.36c   -2.0000           1
iter: 130 16:28:01   -25.634052c -2.81  -4.35c   -2.0000           8
iter: 131 16:29:09   -25.634206c -4.56  -3.80    -2.0000           6
iter: 132 16:30:16   -25.634208c -5.13  -4.19c   -2.0000           6
iter: 133 16:30:27   -25.634208c -5.28  -4.98c   -2.0000           1
iter: 134 16:31:35   -25.634205c -4.04  -2.28    -2.0000           6
iter: 135 16:32:19   -25.634210c -4.71  -3.80    -2.0000           4
iter: 136 16:33:27   -25.634202c -4.16  -3.61    -2.0000           6
iter: 137 16:34:12   -25.634209c -5.03  -3.36    -2.0000           4
iter: 138 16:34:23   -25.634211c -4.92  -4.28c   -2.0000           1
iter: 139 16:35:30   -25.634179c -3.42  -3.23    -2.0000           6
iter: 140 16:36:37   -25.634210c -4.78  -4.51c   -2.0000           6
iter: 141 16:36:49   -25.634211c -4.91  -4.32c   -2.0000           1
iter: 142 16:38:07   -25.634139c -3.07  -4.10c   -2.0000           7
iter: 143 16:39:25   -25.634210c -5.04  -4.49c   -2.0000           7
iter: 144 16:39:37   -25.634211c -5.18  -4.42c   -2.0000           1
iter: 145 16:40:44   -25.634139c -3.12  -3.67    -2.0000           6
iter: 146 16:41:51   -25.634210c -4.98  -4.05c   -2.0000           6
iter: 147 16:42:02   -25.634211c -5.11  -4.40c   -2.0000           1
iter: 148 16:43:20   -25.634076c -2.77  -4.05c   -2.0000           7
iter: 149 16:44:39   -25.634210c -5.17  -4.26c   -2.0000           7
iter: 150 16:44:50   -25.634211c -5.28  -4.45c   -2.0000           1
iter: 151 16:45:57   -25.634002c -2.71  -3.87    -2.0000           6
iter: 152 16:47:04   -25.634210c -4.98  -3.72    -2.0000           6
iter: 153 16:47:15   -25.634212c -5.09  -4.32c   -2.0000           1
iter: 154 16:48:45   -25.633693c -2.19  -4.64c   -2.0000           8
iter: 155 16:50:04   -25.634210c -5.02  -4.72c   -2.0000           7
iter: 156 16:50:15   -25.634212c -5.11  -4.31c   -2.0000           1
iter: 157 16:51:34   -25.632614c -1.97  -2.82    -2.0000           7
iter: 158 16:52:52   -25.634209c -4.62  -3.79    -2.0000           7
iter: 159 16:53:37   -25.634211c -5.28  -3.43    -2.0000           4
iter: 160 16:53:49   -25.634212c -5.42  -4.43c   -2.0000           1
iter: 161 16:55:07   -25.632315c -1.93  -2.92    -2.0000           7
iter: 162 16:56:26   -25.634210c -4.81  -3.54    -2.0000           7
iter: 163 16:57:10   -25.634212c -5.48  -3.96    -2.0000           4
iter: 164 16:57:55   -25.634210c -5.18  -3.87    -2.0000           4
iter: 165 16:58:07   -25.634211c -5.25  -4.64c   -2.0000           1
iter: 166 16:59:36   -25.633500c -2.29  -3.85    -2.0000           8
iter: 167 17:00:54   -25.634211c -5.71  -3.98    -2.0000           7
iter: 168 17:01:05   -25.634211c -5.98  -5.06c   -2.0000           1
iter: 169 17:01:39   -25.634209c -4.53  -3.49    -2.0000           3
iter: 170 17:02:01   -25.634211c -5.14  -3.88    -2.0000           2
iter: 171 17:02:46   -25.634209c -4.66  -4.41c   -2.0000           4
iter: 172 17:03:09   -25.634212c -5.16  -3.90    -2.0000           2
iter: 173 17:04:40   -25.634200c -3.92  -4.37c   -2.0000           8
iter: 174 17:05:58   -25.634211c -5.29  -4.10c   -2.0000           7
iter: 175 17:06:10   -25.634212c -5.60  -4.47c   -2.0000           1
iter: 176 17:06:43   -25.634207c -4.37  -3.31    -2.0000           3
iter: 177 17:07:28   -25.634211c -5.46  -4.20c   -2.0000           4
iter: 178 17:07:40   -25.634212c -5.79  -4.44c   -2.0000           1
iter: 179 17:08:58   -25.634198c -3.87  -4.33c   -2.0000           7
iter: 180 17:10:17   -25.634211c -5.41  -4.32c   -2.0000           7
iter: 181 17:10:28   -25.634212c -5.60  -4.51c   -2.0000           1
iter: 182 17:11:46   -25.634169c -3.34  -3.73    -2.0000           7
iter: 183 17:13:05   -25.634211c -5.48  -3.58    -2.0000           7
iter: 184 17:13:17   -25.634212c -5.67  -4.51c   -2.0000           1
iter: 185 17:14:35   -25.634127c -3.11  -3.63    -2.0000           7
iter: 186 17:16:04   -25.634211c -5.40  -4.68c   -2.0000           8
iter: 187 17:16:16   -25.634212c -5.60  -4.45c   -2.0000           1
iter: 188 17:17:45   -25.633496c -2.13  -4.11c   -2.0000           8
iter: 189 17:19:15   -25.634211c -5.38  -3.71    -2.0000           8
iter: 190 17:19:26   -25.634212c -5.56  -4.44c   -2.0000           1
iter: 191 17:20:56   -25.632132c -1.80  -3.54    -2.0000           8
iter: 192 17:22:26   -25.634211c -4.92  -3.87    -2.0000           8
iter: 193 17:22:37   -25.634213c -5.16  -4.12c   -2.0000           1
iter: 194 17:24:40   -25.628148  -1.44  -3.33    -2.0000          11
iter: 195 17:26:10   -25.634208  -4.31  -3.85    -2.0000           8
iter: 196 17:27:29   -25.634210  -4.70  -4.80c   -2.0000           7
iter: 197 17:27:40   -25.634213c -4.86  -4.22c   -2.0000           1
iter: 198 17:29:32   -25.624844  -1.36  -4.04c   -2.0000          10
iter: 199 17:31:24   -25.634204  -4.04  -3.45    -2.0000          10
iter: 200 17:32:43   -25.634197  -3.74  -4.16c   -2.0000           7
iter: 201 17:34:01   -25.634212c -5.80  -4.64c   -2.0000           7
iter: 202 17:34:12   -25.634212c -6.08c -5.66c   -2.0000           1

Occupied states converged after 458 e/g evaluations
Unoccupied states are not converged.

Converged after 202 iterations.

Dipole moment: (-0.000294, -0.000003, 0.000002) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.176865)
   1 C  ( 0.000000,  0.000000, -0.176864)
   2 H  ( 0.000000,  0.000000,  0.006301)
   3 H  ( 0.000000,  0.000000,  0.006302)
   4 H  ( 0.000000,  0.000000,  0.006302)
   5 H  ( 0.000000,  0.000000,  0.006301)

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

Kinetic:        +28.912442
Potential:      -29.892393
External:        +0.000000
XC:             -24.678855
Entropy (-ST):   +0.000000
Local:           +0.024594
SIC:             +0.000000
--------------------------
Free energy:    -25.634212
Extrapolated:   -25.634212

Spin contamination: 0.055881 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -24.24229    1.00000    -25.51560    1.00000
    1    -18.88463    1.00000    -19.50058    1.00000
    2    -16.28255    1.00000    -16.44302    1.00000
    3    -15.08669    1.00000    -15.32974    1.00000
    4    -12.89629    1.00000    -12.98800    1.00000
    5     -9.81617    0.00000    -12.88622    1.00000
    6     -3.51957    0.00000     -5.58526    0.00000
    7     -1.14298    0.00000     -1.70066    0.00000
    8     -0.45902    0.00000     -1.33999    1.00000
    9     -0.42578    0.00000     -0.89222    0.00000
   10     -0.10469    0.00000     -0.85358    0.00000
   11      0.05062    0.00000      0.02167    0.00000
   12      0.27199    0.00000      0.24173    0.00000
   13      0.39066    0.00000      0.35312    0.00000
   14      0.40084    0.00000      0.36879    0.00000
   15      0.46150    0.00000      0.40761    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.173     2.173   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 7.091     0.113   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:                                0.167     0.167   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.007     0.007   0.0% |
 XC 3D grid:                                 6.736     6.736   0.0% |
PWDescriptor:                                0.453     0.453   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               15060.753     0.219   0.0% |
 Apply H:                                    1.679     1.678   0.0% |
  HMM T:                                     0.001     0.001   0.0% |
 Density:                                    2.449     0.000   0.0% |
  Atomic density matrices:                   0.008     0.008   0.0% |
  Mix:                                       2.096     2.096   0.0% |
  Multipole moments:                         0.001     0.001   0.0% |
  Pseudo density:                            0.344     0.344   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               15047.641     2.397   0.0% |
  Get Search Direction:                      6.627     6.627   0.0% |
  Inner loop:                            15037.299    10.157   0.1% |
   Energy and gradients:                  2242.040     0.577   0.0% |
    Unitary gradients:                       2.572     2.572   0.0% |
    e/g grid calculations:                2238.891     6.585   0.0% |
     Apply H:                             2232.307  2231.520  14.8% |-----|
      HMM T:                                 0.786     0.786   0.0% |
   Unitary matrix:                           0.392     0.392   0.0% |
   Update Kohn-Sham energy:              12784.711     3.282   0.0% |
    Density:                              3283.887     0.031   0.0% |
     Atomic density matrices:               13.059    13.059   0.1% |
     Mix:                                 2817.149  2817.149  18.7% |------|
     Multipole moments:                      0.346     0.346   0.0% |
     Pseudo density:                       453.302   453.279   3.0% ||
      Symmetrize density:                    0.023     0.023   0.0% |
    Hamiltonian:                          9497.542   164.861   1.1% |
     Atomic:                                 0.259     0.255   0.0% |
      XC Correction:                         0.004     0.004   0.0% |
     Calculate atomic Hamiltonians:         91.455    91.455   0.6% |
     Communicate:                           81.525    81.525   0.5% |
     New Kinetic Energy:                     0.894     0.894   0.0% |
     Poisson:                                4.015     4.015   0.0% |
     XC 3D grid:                          9154.533  9154.533  60.7% |-----------------------|
  Orthonormalize:                            1.317     0.047   0.0% |
   calc_s_matrix:                            0.163     0.163   0.0% |
   inverse-cholesky:                         0.098     0.098   0.0% |
   projections:                              0.879     0.879   0.0% |
   rotate_psi_s:                             0.131     0.131   0.0% |
 Hamiltonian:                                7.079     0.123   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.067     0.067   0.0% |
  Communicate:                               0.061     0.061   0.0% |
  New Kinetic Energy:                        0.001     0.001   0.0% |
  Poisson:                                   0.003     0.003   0.0% |
  XC 3D grid:                                6.823     6.823   0.0% |
 Orthonormalize:                             0.007     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:                              1.676     0.000   0.0% |
  calc_h_matrix:                             1.670     0.001   0.0% |
   Apply H:                                  1.669     1.669   0.0% |
    HMM T:                                   0.001     0.001   0.0% |
  diagonalize:                               0.005     0.005   0.0% |
  rotate_psi:                                0.001     0.001   0.0% |
 projections:                                0.003     0.003   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       8.530     8.530   0.1% |
-------------------------------------------------------------------
Total:                                             15079.000 100.0%

Memory usage: 1.99 GiB
Date: Sun Oct 22 17:34:24 2023
