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

User:   aes38@compute-45
Date:   Sun Oct 22 13:23:04 2023
Arch:   x86_64
Pid:    554552
CWD:    /users/home/aes38/Rydberg/new/ethylene/SCAN/fifthext
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/fifthext/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: 1219.95 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: 1219.95 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   -25.996249  -1.10  -3.32    -2.0000           4
iter:   2 13:25:36   -26.003227  -1.98  -2.72    -2.0000           4
iter:   3 13:26:21   -26.004146  -2.38  -4.04c   -2.0000           4
iter:   4 13:26:55   -26.004422c -2.82  -3.23    -2.0000           3
iter:   5 13:27:29   -26.004567c -2.78  -2.94    -2.0000           3
iter:   6 13:28:03   -26.004686c -2.81  -2.57    -2.0000           3
iter:   7 13:28:49   -26.004792c -2.89  -4.48c   -2.0000           4
iter:   8 13:29:34   -26.004713c -2.17  -3.42    -2.0000           4
iter:   9 13:48:40   -25.758126  +0.30  -2.16    -2.0000         101
iter:  10 13:54:44   -26.002577  -1.11  -3.60    -2.0000          32
iter:  11 14:13:50   -25.983302  -0.44  -1.71    -2.0000         101
iter:  12 14:51:59   -25.993130  -1.15  -1.70    -2.0000         101
iter:  13 14:52:57   -26.001202  -1.58  -3.35    -2.0000           5
iter:  14 15:11:59   -25.975280  -0.63  -2.03    -2.0000         101
iter:  15 15:12:45   -25.961249  -0.78  -3.29    -2.0000           4
iter:  16 15:31:55   -25.302974  +1.00  -1.82    -2.0000         101
iter:  17 15:34:47   -25.794710  +0.27  -4.02c   -2.0000           7
iter:  18 15:54:00   -25.945025  -0.29  -1.70    -2.0000         101
iter:  19 16:32:13   -25.994116  -0.81  -1.73    -2.0000         101
iter:  20 16:51:23   -26.015887  -1.63  -1.73    -2.0000         101
iter:  21 17:29:38   -25.999880  -1.55  -1.74    -2.0000         101
iter:  22 17:48:47   -26.015639  -1.71  -1.78    -2.0000         101
iter:  23 18:27:02   -26.011107  -2.35  -1.71    -2.0000         101
iter:  24 18:46:51   -25.911129  -0.50  -1.99    -2.0000         101
iter:  25 19:08:33   -25.990008  -1.16  -1.70    -2.0000         101
iter:  26 19:09:34   -25.999606  -1.72  -4.09c   -2.0000           5
iter:  27 19:10:48   -26.003665  -2.18  -3.70    -2.0000           6
iter:  28 19:31:27   -25.999923c -1.64  -1.70    -2.0000         101
iter:  29 19:52:03   -26.006535  -1.93  -2.49    -2.0000         101
iter:  30 20:33:12   -26.012723  -1.81  -1.85    -2.0000         101
iter:  31 20:53:50   -25.918457  -1.40  -1.75    -2.0000         101
iter:  32 21:34:59   -26.005153  -1.72  -1.86    -2.0000         101
iter:  33 21:41:31   -25.795394  +0.08  -3.98    -2.0000          32
iter:  34 22:02:09   -26.037662  -1.11  -1.79    -2.0000         101
iter:  35 22:22:47   -25.878484  -0.46  -2.09    -2.0000         101
iter:  36 22:28:18   -25.919353  -0.57  -4.83c   -2.0000          29
iter:  37 22:32:42   -25.952332  -0.77  -5.16c   -2.0000          24
iter:  38 22:52:05   -26.001852  -1.20  -1.89    -2.0000         101
iter:  39 23:12:42   -26.004243  +0.03  -2.33    -2.0000         101
iter:  40 23:16:11   -25.933408  -0.51  -3.07    -2.0000          10
iter:  41 23:36:48   -25.965453  -0.79  -1.71    -2.0000         101
iter:  42 23:58:49   -25.997593  -1.31  -1.71    -2.0000         101
iter:  43 00:19:25   -26.004386  -2.01  -1.73    -2.0000         101
iter:  44 00:40:58   -25.988295  -1.37  -1.71    -2.0000         101
iter:  45 01:01:31   -25.977070  -0.58  -1.81    -2.0000         101
iter:  46 01:23:05   -25.997554  -1.32  -1.71    -2.0000         101
iter:  47 01:43:40   -26.005130  -1.92  -1.73    -2.0000         101
iter:  48 02:23:21   -26.016968  -2.21  -1.73    -2.0000         101
iter:  49 02:41:50   -25.889648  -0.36  -2.16    -2.0000         101
iter:  50 02:44:47   -25.989217  -0.97  -3.86    -2.0000          10
iter:  51 03:03:18   -25.993326  -1.07  -1.73    -2.0000         101
iter:  52 03:22:28   -26.010185  -1.73  -1.74    -2.0000         101
iter:  53 03:40:50   -26.090478  +0.40  -2.02    -2.0000         100
MOM has detected variational collapse, occupied orbitals have changed
iter:  54 04:00:25   -26.002778  -1.38  -1.71    -2.0000         101
iter:  55 04:18:56   -26.027892  -1.23  -1.83    -2.0000         101
iter:  56 04:55:58   -26.007101  -2.49  -1.72    -2.0000         101
iter:  57 05:14:31   -26.009455  -1.69  -1.82    -2.0000         101
iter:  58 05:34:11   -26.005377c -2.65  -3.63    -2.0000           6
iter:  59 05:35:17   -26.005779c -3.16  -4.05c   -2.0000           6
iter:  60 05:53:47   -26.011734  -0.97  -1.77    -2.0000         101
iter:  61 06:12:18   -25.966620  -0.22  -1.78    -2.0000         101
iter:  62 06:30:49   -26.008713  -1.20  -1.78    -2.0000         101
iter:  63 07:07:54   -26.008245  -2.42  -1.73    -2.0000         101
iter:  64 07:26:24   -25.989248  -1.37  -1.73    -2.0000         101
iter:  65 07:46:13   -26.019927  -1.60  -1.76    -2.0000         101
iter:  66 08:04:46   -26.026255  -1.99  -1.76    -2.0000         101
iter:  67 08:24:59   -25.996185  -1.11  -1.72    -2.0000         101
iter:  68 08:26:38   -26.007217  -1.53  -1.74    -2.0000           9
iter:  69 08:45:10   -26.010120  -1.48  -1.89    -2.0000         101
iter:  70 09:03:41   -25.954862  -0.06  -2.66    -2.0000         101
iter:  71 09:22:14   -26.009392  -0.91  -1.75    -2.0000         101
iter:  72 09:59:17   -26.011435  -1.94  -1.80    -2.0000         101
iter:  73 10:17:50   -25.983939  -0.71  -1.73    -2.0000         101
iter:  74 10:37:37   -26.017671  -1.59  -1.75    -2.0000         101
iter:  75 10:56:11   -26.022657  -1.91  -1.75    -2.0000         101
iter:  76 11:16:17   -26.012355  -1.52  -1.75    -2.0000         101
iter:  77 11:30:57   -26.168839  -0.67  -1.93    -2.0000          80
MOM has detected variational collapse, occupied orbitals have changed
iter:  78 11:50:33   -26.010854  -1.44  -1.74    -2.0000         101
iter:  79 12:09:08   -26.026220  -1.50  -2.56    -2.0000         101
iter:  80 12:46:06   -25.987836  -1.68  -2.32    -2.0000         101
iter:  81 13:04:38   -26.002687  -1.14  -1.74    -2.0000         101
iter:  82 13:24:16   -26.012092  -1.93  -3.29    -2.0000           6
iter:  83 13:42:48   -26.015234  -1.95  -1.76    -2.0000         101
iter:  84 14:02:52   -26.031578  -1.43  -2.50    -2.0000         101
iter:  85 14:06:32   -25.880585  -0.24  -4.41c   -2.0000          20
iter:  86 14:08:33   -25.970194  -0.65  -3.73    -2.0000          11
iter:  87 14:27:05   -26.007142  -1.31  -1.75    -2.0000         101
iter:  88 14:45:35   -25.996825  -1.41  -1.74    -2.0000         101
iter:  89 15:05:25   -26.005523  -1.28  -1.74    -2.0000         101
iter:  90 15:23:58   -26.013858  -1.90  -1.75    -2.0000         101
iter:  91 16:01:14   -26.018529  -2.01  -1.76    -2.0000         101
iter:  92 16:03:29   -25.578664  +0.50  -4.28c   -2.0000          12
iter:  93 16:05:10   -26.011862  -1.25  -3.99    -2.0000           9
iter:  94 16:24:03   -25.935522  +0.06  -1.81    -2.0000         101
iter:  95 16:42:54   -26.026819  -1.68  -1.80    -2.0000         101
iter:  96 17:03:08   -26.010249  -1.29  -1.75    -2.0000         101
iter:  97 17:22:01   -26.017177  -1.91  -2.23    -2.0000         101
iter:  98 17:43:08   -26.019187  -2.27  -3.20    -2.0000           6
iter:  99 18:03:31   -26.037005  -1.11  -1.81    -2.0000         101
iter: 100 18:44:14   -26.009571  -1.31  -1.75    -2.0000         101
iter: 101 19:04:37   -26.019235  -1.98  -1.76    -2.0000         101
iter: 102 19:26:21   -26.010021  -1.29  -1.75    -2.0000         101
iter: 103 19:46:44   -26.014049  -1.58  -1.75    -2.0000         101
iter: 104 20:08:40   -26.029042  -2.02  -1.77    -2.0000         101
iter: 105 20:28:52   -26.008751  +0.24  -1.92    -2.0000         100
MOM has detected variational collapse, occupied orbitals have changed
iter: 106 20:50:40   -26.011256  -1.28  -1.76    -2.0000         101
iter: 107 20:51:53   -26.018461  -1.84  -3.92    -2.0000           6
iter: 108 20:53:06   -26.020378  -2.74  -4.83c   -2.0000           6
iter: 109 20:54:18   -26.021383c -2.10  -3.90    -2.0000           6
iter: 110 20:55:56   -26.022818c -1.73  -3.05    -2.0000           8
iter: 111 21:16:17   -25.961681  -0.93  -3.38    -2.0000         101
iter: 112 21:36:42   -26.019674  -1.62  -1.78    -2.0000         101
iter: 113 21:41:20   -26.021809  -2.48  -4.59c   -2.0000          23
iter: 114 22:01:45   -26.026912  -1.54  -1.82    -2.0000         101
iter: 115 22:22:10   -25.916800  -0.41  -1.80    -2.0000         101
iter: 116 22:42:33   -25.911410  -0.01  -2.72    -2.0000         101
iter: 117 22:46:12   -25.976328  -0.69  -4.16c   -2.0000          11
iter: 118 22:48:13   -25.998459  -1.27  -2.72    -2.0000          10
iter: 119 23:08:37   -26.004568  -1.31  -2.46    -2.0000         101
iter: 120 23:29:00   -25.987481  -0.74  -1.74    -2.0000         101
iter: 121 23:49:23   -26.002172  -1.41  -2.52    -2.0000         101
iter: 122 00:16:01   -25.969496  -0.67  -4.89c   -2.0000          31
iter: 123 00:21:04   -25.997245  -1.08  -4.24c   -2.0000          25
iter: 124 00:41:28   -25.970430  -0.91  -1.85    -2.0000         101
iter: 125 00:55:37   -26.176703  +0.72  -1.87    -2.0000          70
MOM has detected variational collapse, occupied orbitals have changed
iter: 126 00:59:29   -25.995783  -0.98  -4.94c   -2.0000          10
iter: 127 01:01:30   -26.005270  -1.20  -3.26    -2.0000          10
iter: 128 01:03:19   -26.008835  -1.57  -2.94    -2.0000           9
iter: 129 01:22:21   -26.007210c -1.60  -1.86    -2.0000         101
iter: 130 01:41:00   -25.615529  +0.65  -1.87    -2.0000         101
iter: 131 01:43:36   -25.955411  -0.21  -3.44    -2.0000           6
iter: 132 02:02:38   -26.010216  -1.01  -1.78    -2.0000         101
iter: 133 02:40:38   -26.007620  -1.25  -1.79    -2.0000         101
iter: 134 03:00:29   -26.028989  -1.54  -1.82    -2.0000         101
iter: 135 03:40:12   -26.022682  -2.11  -1.78    -2.0000         101
iter: 136 03:58:59   -26.023490  -2.11  -1.78    -2.0000         101
iter: 137 04:36:25   -25.960741  -0.62  -2.68    -2.0000         101
iter: 138 04:38:39   -25.974064  -0.70  -4.12c   -2.0000          12
iter: 139 04:49:44   -26.175706  -0.36  -1.85    -2.0000          60
MOM has detected variational collapse, occupied orbitals have changed
iter: 140 05:09:23   -25.988322  -0.98  -1.81    -2.0000         101
iter: 141 05:10:41   -26.016563  -1.39  -3.41    -2.0000           7
iter: 142 05:29:21   -26.028647  -1.75  -1.80    -2.0000         101
iter: 143 05:47:58   -26.025322  -1.35  -1.80    -2.0000         101
iter: 144 06:06:38   -26.035883  -1.72  -1.81    -2.0000         101
iter: 145 06:21:37   -26.007784  -1.03  -2.11    -2.0000          74
iter: 146 06:40:17   -26.017950  -1.60  -2.92    -2.0000         101
iter: 147 07:17:39   -26.014069  -1.37  -2.14    -2.0000         101
iter: 148 07:36:19   -26.023256  -2.10  -1.78    -2.0000         101
iter: 149 08:13:40   -26.028354  -1.07  -1.85    -2.0000         101
iter: 150 08:17:12   -25.919114  -0.32  -3.82    -2.0000          19
iter: 151 08:35:57   -25.963830  -0.54  -1.82    -2.0000         101
iter: 152 08:45:13   -26.100892  +0.25  -1.85    -2.0000          50
MOM has detected variational collapse, occupied orbitals have changed
iter: 153 08:48:02   -25.982805  -0.79  -4.05c   -2.0000           7
iter: 154 08:49:42   -25.992969  -0.77  -4.39c   -2.0000           9
iter: 155 08:51:22   -26.015404  -1.72  -3.04    -2.0000           9
iter: 156 08:52:51   -26.017495  -1.71  -2.56    -2.0000           8
iter: 157 09:11:38   -26.000837  -1.54  -2.22    -2.0000         101
iter: 158 09:49:11   -26.022009  -1.85  -2.35    -2.0000         101
iter: 159 10:07:59   -26.013704  -1.52  -2.46    -2.0000         101
iter: 160 10:45:31   -26.029601  -1.53  -1.81    -2.0000         101
iter: 161 10:51:18   -25.807748  +0.02  -4.49c   -2.0000          31
iter: 162 10:54:27   -25.999200  -0.83  -4.34c   -2.0000          17
iter: 163 11:13:16   -26.020319  -1.90  -1.80    -2.0000         101
iter: 164 11:32:03   -26.028857  -1.84  -1.80    -2.0000         101
iter: 165 11:48:15   -26.007905  -0.99  -3.33    -2.0000          12
iter: 166 11:51:35   -26.021017  -1.84  -3.05    -2.0000          18
iter: 167 12:10:23   -26.023007  -2.66  -1.80    -2.0000         101
iter: 168 12:23:24   -26.064072  +0.14  -1.86    -2.0000          70
MOM has detected variational collapse, occupied orbitals have changed
iter: 169 12:43:54   -26.008254  -1.54  -2.43    -2.0000         101
iter: 170 12:49:18   -26.002397  -0.88  -3.69    -2.0000          29
iter: 171 12:53:46   -26.020704  -1.49  -5.04c   -2.0000          24
iter: 172 13:12:35   -26.024538  -2.62  -1.79    -2.0000         101
iter: 173 13:31:24   -26.029058  -2.16  -1.83    -2.0000         101
iter: 174 14:08:59   -26.024572c -0.66  -1.83    -2.0000         101
iter: 175 14:10:50   -26.000817  -0.87  -4.28c   -2.0000          10
iter: 176 14:11:46   -26.006740  -0.94  -4.35c   -2.0000           5
iter: 177 14:14:00   -25.992153  -0.75  -4.13c   -2.0000          12
iter: 178 14:15:40   -26.017852  -1.36  -3.52    -2.0000           9
iter: 179 14:34:28   -26.020190  -1.14  -1.82    -2.0000         101
iter: 180 14:53:15   -26.011630  -0.83  -1.83    -2.0000         101
iter: 181 14:55:06   -24.923342  +0.88  -1.87    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 182 15:16:10   -25.861240  -0.09  -3.54    -2.0000          12
iter: 183 15:18:01   -25.961318  -0.66  -3.67    -2.0000          10
iter: 184 15:36:15   -25.996295  -0.79  -2.75    -2.0000          98
iter: 185 15:55:05   -26.013373  -1.40  -1.79    -2.0000         101
iter: 186 16:13:52   -26.009937  -1.92  -1.80    -2.0000         101
iter: 187 16:35:21   -25.986407  -0.75  -4.15c   -2.0000          14
iter: 188 16:36:51   -26.006239  -1.04  -3.62    -2.0000           8
iter: 189 16:55:40   -26.000921  -0.89  -1.85    -2.0000         101
iter: 190 16:57:21   -26.017555  -1.48  -4.23c   -2.0000           9
iter: 191 17:08:31   -26.145806  -0.70  -1.86    -2.0000          60
MOM has detected variational collapse, occupied orbitals have changed
iter: 192 17:11:21   -26.007238  -1.01  -3.78    -2.0000           9
iter: 193 17:12:39   -26.019336  -1.66  -4.07c   -2.0000           7
iter: 194 17:31:28   -26.021480  -1.26  -2.37    -2.0000         101
iter: 195 17:48:14   -25.774240  +0.52  -1.80    -2.0000          90
MOM has detected variational collapse, occupied orbitals have changed
iter: 196 18:08:56   -26.017644  -1.38  -1.79    -2.0000         101
iter: 197 18:27:46   -26.018301  -1.14  -1.83    -2.0000         101
iter: 198 18:30:47   -26.006859  -0.99  -4.55c   -2.0000          10
iter: 199 18:32:05   -26.019924  -1.61  -3.84    -2.0000           7
iter: 200 18:50:54   -26.026551  -1.90  -1.98    -2.0000         101
iter: 201 19:09:17   -26.025029  -1.44  -1.82    -2.0000         101
iter: 202 19:27:41   -25.976209  -0.63  -1.97    -2.0000         101
iter: 203 19:30:48   -26.011439  -1.09  -4.06c   -2.0000          11
iter: 204 19:32:37   -26.017606  -1.35  -3.59    -2.0000          10
iter: 205 19:34:05   -26.020581  -1.72  -3.65    -2.0000           8
iter: 206 19:52:30   -26.022467c -2.23  -1.80    -2.0000         101
iter: 207 20:11:18   -26.026967  -1.44  -1.82    -2.0000         101
iter: 208 20:35:11   -25.978791  -0.68  -3.84    -2.0000          27
iter: 209 20:40:46   -26.013006  -1.22  -4.06c   -2.0000          30
iter: 210 20:47:05   -26.007123  -0.98  -3.71    -2.0000          34
iter: 211 21:07:05   -26.308555  -0.68  -1.78    -2.0000         101
iter: 212 21:11:54   -26.404196  -0.75  -4.30c   -2.0000          24
iter: 213 21:15:43   -26.420053  -0.91  -5.00c   -2.0000          19
iter: 214 21:19:44   -26.498442  -1.41  -4.34c   -2.0000          20
iter: 215 21:22:57   -26.518614  -1.35  -3.66    -2.0000          16
iter: 216 21:26:46   -26.529037  -1.47  -4.41c   -2.0000          19
iter: 217 21:29:46   -26.537532  -2.20  -2.83    -2.0000          15
iter: 218 21:32:47   -26.539959  -2.55  -4.66c   -2.0000          15
iter: 219 21:35:24   -26.542062c -2.84  -4.75c   -2.0000          13
iter: 220 21:38:00   -26.542044c -2.25  -4.62c   -2.0000          13
iter: 221 21:38:48   -26.543491c -3.34  -5.21c   -2.0000           4
iter: 222 21:41:00   -26.543596c -3.75  -4.83c   -2.0000          11
iter: 223 21:43:13   -26.543671c -4.18  -5.50c   -2.0000          11
iter: 224 21:45:13   -26.543697c -4.27  -4.23c   -2.0000          10
iter: 225 21:46:26   -26.543707c -4.44  -4.85c   -2.0000           6
iter: 226 21:46:38   -26.543713c -4.96  -4.25c   -2.0000           1
iter: 227 21:46:50   -26.543716c -5.30  -4.50c   -2.0000           1
iter: 228 21:47:02   -26.543719c -5.43  -4.31c   -2.0000           1
iter: 229 21:47:14   -26.543720c -5.12  -4.45c   -2.0000           1
iter: 230 21:47:26   -26.543720c -5.55  -4.84c   -2.0000           1
iter: 231 21:47:38   -26.543720c -5.80  -5.28c   -2.0000           1
iter: 232 21:47:50   -26.543720c -5.82  -4.97c   -2.0000           1
iter: 233 21:48:02   -26.543720c -5.68  -5.03c   -2.0000           1
iter: 234 21:49:27   -26.543720c -5.83  -4.85c   -2.0000           7
iter: 235 21:49:39   -26.543720c -5.82  -5.35c   -2.0000           1
iter: 236 21:49:51   -26.543720c -5.77  -5.74c   -2.0000           1
iter: 237 21:50:03   -26.543720c -6.05c -5.85c   -2.0000           1

Occupied states converged after 507 e/g evaluations
Unoccupied states are not converged.

Converged after 237 iterations.

Dipole moment: (-0.000002, 0.000167, -0.000259) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.186530)
   1 C  ( 0.000000,  0.000000, -0.186530)
   2 H  ( 0.000000,  0.000000,  0.005613)
   3 H  ( 0.000000,  0.000000,  0.005613)
   4 H  ( 0.000000,  0.000000,  0.005614)
   5 H  ( 0.000000,  0.000000,  0.005613)

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

Kinetic:        +31.429173
Potential:      -32.465761
External:        +0.000000
XC:             -25.529623
Entropy (-ST):   +0.000000
Local:           +0.022491
SIC:             +0.000000
--------------------------
Free energy:    -26.543720
Extrapolated:   -26.543720

Spin contamination: 0.038975 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -23.25042    1.00000    -24.52143    1.00000
    1    -17.76505    1.00000    -18.51166    1.00000
    2    -15.18069    1.00000    -15.39056    1.00000
    3    -14.01580    1.00000    -14.37753    1.00000
    4    -11.78332    1.00000    -11.98590    1.00000
    5     -8.93704    0.00000    -11.93478    1.00000
    6     -2.64988    0.00000     -4.74455    0.00000
    7     -0.78419    0.00000     -1.95797    1.00000
    8     -0.30660    0.00000     -1.21046    0.00000
    9     -0.22576    0.00000     -0.81429    0.00000
   10      0.07056    0.00000     -0.07226    0.00000
   11      0.07605    0.00000      0.04076    0.00000
   12      0.28971    0.00000      0.26298    0.00000
   13      0.40828    0.00000      0.37155    0.00000
   14      0.41477    0.00000      0.38402    0.00000
   15      0.48881    0.00000      0.41145    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.170     2.170   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 7.029     0.122   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.067     0.067   0.0% |
 Communicate:                                0.180     0.180   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.006     0.006   0.0% |
 XC 3D grid:                                 6.654     6.654   0.0% |
PWDescriptor:                                0.452     0.452   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               203212.628     1.005   0.0% |
 Apply H:                                    1.629     1.629   0.0% |
  HMM T:                                     0.001     0.001   0.0% |
 Density:                                    2.523     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       2.198     2.198   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.324     0.324   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               203099.268     3.251   0.0% |
  Get Search Direction:                      6.081     6.081   0.0% |
  Inner loop:                            203088.433   155.770   0.1% |
   Energy and gradients:                 29698.621     7.515   0.0% |
    Unitary gradients:                      31.965    31.965   0.0% |
    e/g grid calculations:               29659.141   112.262   0.1% |
     Apply H:                            29546.878 29536.232  14.5% |-----|
      HMM T:                                10.646    10.646   0.0% |
   Unitary matrix:                           5.240     5.240   0.0% |
   Update Kohn-Sham energy:              173228.802    45.539   0.0% |
    Density:                             43824.048     0.369   0.0% |
     Atomic density matrices:              117.092   117.092   0.1% |
     Mix:                                37791.988 37791.988  18.6% |------|
     Multipole moments:                      4.511     4.511   0.0% |
     Pseudo density:                      5910.088  5909.791   2.9% ||
      Symmetrize density:                    0.297     0.297   0.0% |
    Hamiltonian:                         129359.215  2170.123   1.1% |
     Atomic:                                 3.307     3.247   0.0% |
      XC Correction:                         0.060     0.060   0.0% |
     Calculate atomic Hamiltonians:       1196.406  1196.406   0.6% |
     Communicate:                         1080.765  1080.765   0.5% |
     New Kinetic Energy:                    11.380    11.380   0.0% |
     Poisson:                               62.636    62.636   0.0% |
     XC 3D grid:                         124834.598 124834.598  61.4% |------------------------|
  Orthonormalize:                            1.503     0.048   0.0% |
   calc_s_matrix:                            0.172     0.172   0.0% |
   inverse-cholesky:                         0.129     0.129   0.0% |
   projections:                              0.997     0.997   0.0% |
   rotate_psi_s:                             0.157     0.157   0.0% |
 Hamiltonian:                                7.814     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:                               0.060     0.060   0.0% |
  New Kinetic Energy:                        0.001     0.001   0.0% |
  Poisson:                                   0.005     0.005   0.0% |
  XC 3D grid:                                7.559     7.559   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:                            100.378     0.013   0.0% |
  calc_h_matrix:                           100.228     0.065   0.0% |
   Apply H:                                100.162   100.130   0.0% |
    HMM T:                                   0.032     0.032   0.0% |
  diagonalize:                               0.099     0.099   0.0% |
  rotate_psi:                                0.038     0.038   0.0% |
 projections:                                0.004     0.004   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       9.603     9.603   0.0% |
-------------------------------------------------------------------
Total:                                             203231.884 100.0%

Memory usage: 2.38 GiB
Date: Tue Oct 24 21:50:16 2023
