
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.6.2b1
 |___|_|             

User:   aes38@compute-57
Date:   Wed Sep 27 14:38:25 2023
Arch:   x86_64
Pid:    1395324
CWD:    /users/home/aes38/Rydberg/new/ethylene/Real/thirdext/spinflip
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (7a0e975e9f)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
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:  5.1.6
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  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: {interpolation: 3,
         name: fd,
         nn: 3}
  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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   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: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  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: 132*144*148 grid
  Fine grid: 264*288*296 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 264*288*296 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.64 MiB
  Calculator: 31.00 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.33 MiB
      Arrays: 8.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

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

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

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

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   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.)

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 246.23 MiB
  Calculator: 31.00 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.33 MiB
      Arrays: 8.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

Number of atoms: 6
Number of atomic orbitals: 80
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   132     0.1515
  2. axis:    no     0.000000   21.847084    0.000000   144     0.1517
  3. axis:    no     0.000000    0.000000   22.456465   148     0.1517

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1517

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 14:38:37   -24.356162  -1.75  -4.53c   -2.0000           5
iter:   2 14:38:40   -24.361411  -0.78  -4.86c   -2.0000           4
iter:   3 14:38:45   -24.344752  +0.62  -3.29    -2.0000           9
iter:   4 14:39:42   -24.362721  -0.82  -1.87    -2.0000         101
iter:   5 14:39:47   -24.363811  -1.38  -2.70    -2.0000           7
iter:   6 14:40:43   -24.353877  +0.29  -1.81    -2.0000         101
iter:   7 14:40:48   -24.362493  -0.71  -3.92    -2.0000           8
iter:   8 14:40:53   -24.363342  -0.55  -3.49    -2.0000           9
iter:   9 14:41:52   -24.355235  -0.33  -2.43    -2.0000         101
iter:  10 14:42:05   -24.362003  -0.56  -3.79    -2.0000          24
iter:  11 14:42:22   -23.755280  +1.89  -4.50c   -2.0000          27
iter:  12 14:43:18   -24.338523  +0.30  -1.79    -2.0000         101
iter:  13 14:43:34   -24.197815  +1.55  -4.23c   -2.0000          28
iter:  14 14:43:49   -24.331768  +0.78  -3.62    -2.0000          26
iter:  15 14:44:05   -24.104389  +1.71  -4.43c   -2.0000          28
iter:  16 14:44:20   -24.354970  -0.53  -4.57c   -2.0000          26
iter:  17 14:44:40   -24.247373  +1.14  -4.70c   -2.0000          34
iter:  18 14:44:55   -24.346030  +0.54  -4.59c   -2.0000          27
iter:  19 14:45:10   -24.309250  +0.58  -3.86    -2.0000          27
iter:  20 14:45:27   -24.357028  -0.02  -4.20c   -2.0000          29
iter:  21 14:45:43   -24.284812  +1.22  -4.65c   -2.0000          29
iter:  22 14:45:58   -24.358689  +0.03  -4.35c   -2.0000          26
iter:  23 14:46:14   -24.353159  -0.13  -4.57c   -2.0000          29
iter:  24 14:46:31   -24.363307  -0.82  -4.47c   -2.0000          30
iter:  25 14:46:48   -24.352165  +0.37  -4.15c   -2.0000          28
iter:  26 14:47:02   -24.364251  -1.70  -4.71c   -2.0000          25
iter:  27 14:47:16   -24.363605  -0.92  -3.88    -2.0000          25
iter:  28 14:47:30   -24.364465c -3.40  -4.38c   -2.0000          25
iter:  29 14:47:34   -24.364490c -3.68  -4.70c   -2.0000           7
iter:  30 14:47:51   -24.363997c -1.37  -4.46c   -2.0000          26
iter:  31 14:48:04   -24.364485c -2.71  -4.06c   -2.0000          23
iter:  32 14:48:17   -24.364507c -3.05  -4.20c   -2.0000          23
iter:  33 14:48:29   -24.364524c -3.38  -4.31c   -2.0000          21
iter:  34 14:48:32   -24.364533c -3.52  -5.08c   -2.0000           6
iter:  35 14:48:48   -24.364492c -2.05  -3.57    -2.0000          25
iter:  36 14:49:01   -24.364534c -2.61  -2.16    -2.0000          22
iter:  37 14:49:04   -24.364553c -3.34  -4.64c   -2.0000           6
iter:  38 14:49:20   -24.363748c -1.25  -4.65c   -2.0000          28
iter:  39 14:49:36   -24.364535c -3.11  -3.52    -2.0000          29
iter:  40 14:49:49   -24.364518c -2.83  -3.16    -2.0000          23
iter:  41 14:50:05   -24.364552c -4.85  -3.79    -2.0000          28
iter:  42 14:50:08   -24.364553c -4.95  -4.81c   -2.0000           3
iter:  43 14:50:22   -24.364523c -2.75  -3.67    -2.0000          26
iter:  44 14:50:34   -24.364553c -4.54  -4.00    -2.0000          21
iter:  45 14:50:35   -24.364554c -4.60  -4.87c   -2.0000           1
iter:  46 14:50:50   -24.364504c -2.81  -3.82    -2.0000          26
iter:  47 14:51:04   -24.364554c -4.46  -3.47    -2.0000          26
iter:  48 14:51:05   -24.364556c -4.10  -4.77c   -2.0000           1
iter:  49 14:51:19   -24.363865c -1.07  -4.14c   -2.0000          24
iter:  50 14:51:36   -24.364551c -3.27  -3.58    -2.0000          31
iter:  51 14:51:49   -24.364550c -3.72  -4.03c   -2.0000          22
iter:  52 14:52:02   -24.364555c -4.60  -3.97    -2.0000          23
iter:  53 14:52:03   -24.364555c -5.12  -5.68c   -2.0000           1
iter:  54 14:52:14   -24.364539c -3.32  -3.82    -2.0000          20
iter:  55 14:52:27   -24.364556c -5.21  -3.84    -2.0000          24
iter:  56 14:52:28   -24.364556c -5.58  -5.41c   -2.0000           1
iter:  57 14:52:42   -24.364538c -3.16  -4.39c   -2.0000          24
iter:  58 14:52:55   -24.364556c -4.56  -1.81    -2.0000          24
iter:  59 14:52:59   -24.364557c -4.62  -5.68c   -2.0000           6
iter:  60 14:53:14   -24.364527c -2.73  -3.89    -2.0000          26
iter:  61 14:53:28   -24.364555c -4.08  -2.93    -2.0000          26
iter:  62 14:53:32   -24.364558c -4.16  -5.25c   -2.0000           6
iter:  63 14:53:52   -24.364227c -2.06  -4.59c   -2.0000          34
iter:  64 14:54:07   -24.364553c -3.63  -3.83    -2.0000          27
iter:  65 14:54:20   -24.364553c -3.59  -3.01    -2.0000          22
iter:  66 14:54:24   -24.364562c -3.60  -4.22c   -2.0000           5
iter:  67 14:54:39   -24.363493c -1.46  -4.56c   -2.0000          27
iter:  68 14:55:00   -24.364532c -2.95  -2.77    -2.0000          38
iter:  69 14:55:16   -24.364458c -2.54  -4.38c   -2.0000          26
iter:  70 14:55:34   -24.364557c -4.55  -3.94    -2.0000          31
iter:  71 14:55:35   -24.364559c -4.60  -4.77c   -2.0000           1
iter:  72 14:55:48   -24.364251c -1.70  -3.82    -2.0000          23
iter:  73 14:56:01   -24.364555c -3.91  -3.46    -2.0000          23
iter:  74 14:56:13   -24.364556c -4.04  -4.58c   -2.0000          22
iter:  75 14:56:14   -24.364560c -4.14  -4.71c   -2.0000           1
iter:  76 14:56:30   -24.363769c -1.65  -3.99    -2.0000          26
iter:  77 14:56:49   -24.364548c -3.32  -4.09c   -2.0000          33
iter:  78 14:57:04   -24.364513c -2.64  -3.88    -2.0000          26
iter:  79 14:57:17   -24.364558c -5.00  -4.35c   -2.0000          23
iter:  80 14:57:18   -24.364558c -5.33  -5.35c   -2.0000           1
iter:  81 14:57:36   -24.364453c -2.21  -4.20c   -2.0000          31
iter:  82 14:57:50   -24.364558c -4.95  -3.59    -2.0000          24
iter:  83 14:57:55   -24.364559c -4.98  -5.31c   -2.0000           9
iter:  84 14:58:11   -24.363568c -1.86  -5.26c   -2.0000          28
iter:  85 14:58:28   -24.364556c -3.92  -4.58c   -2.0000          31
iter:  86 14:58:44   -24.364549c -3.36  -3.31    -2.0000          26
iter:  87 14:58:56   -24.364558c -6.57c -3.92    -2.0000          21
iter:  88 14:58:57   -24.364558c -6.65c -6.01c   -2.0000           1

Occupied states converged after 2133 e/g evaluations
Unoccupied states are not converged.

Converged after 88 iterations.

Dipole moment: (0.000063, 0.000024, -0.001652) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.183725)
   1 C  ( 0.000000,  0.000000, -0.183727)
   2 H  ( 0.000000,  0.000000,  0.003759)
   3 H  ( 0.000000,  0.000000,  0.003635)
   4 H  ( 0.000000,  0.000000,  0.003637)
   5 H  ( 0.000000,  0.000000,  0.003760)

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

Kinetic:        +34.611754
Potential:      -35.191009
External:        +0.000000
XC:             -23.873849
Entropy (-ST):   +0.000000
Local:           +0.088545
SIC:             +0.000000
--------------------------
Free energy:    -24.364558
Extrapolated:   -24.364558

Spin contamination: 0.024034 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -23.01531    1.00000    -23.91706    1.00000
    1    -17.63235    1.00000    -18.14094    1.00000
    2    -15.24100    1.00000    -15.49407    1.00000
    3    -14.04494    1.00000    -14.36825    1.00000
    4    -11.94118    1.00000    -12.13356    1.00000
    5    -10.06994    0.00000    -12.09602    1.00000
    6     -3.84570    0.00000     -5.30966    0.00000
    7     -1.11773    0.00000     -1.93602    0.00000
    8     -0.56856    0.00000     -1.60769    1.00000
    9     -0.32632    0.00000     -0.53770    0.00000
   10      0.51859    0.00000     -0.17433    0.00000
   11      0.68649    0.00000      0.01637    0.00000
   12      0.75799    0.00000      0.04406    0.00000
   13      1.43087    0.00000      0.14511    0.00000
   14     32.99442    0.00000      0.20333    0.00000
   15     38.10628    0.00000      0.89074    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.027     0.027   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.460     0.001   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.037     0.037   0.0% |
 Hartree integrate/restrict:                 0.017     0.017   0.0% |
 Poisson:                                    0.101     0.003   0.0% |
  Communicate from 1D:                       0.022     0.022   0.0% |
  Communicate from 2D:                       0.017     0.017   0.0% |
  Communicate to 1D:                         0.020     0.020   0.0% |
  Communicate to 2D:                         0.020     0.020   0.0% |
  FFT 1D:                                    0.008     0.008   0.0% |
  FFT 2D:                                    0.012     0.012   0.0% |
 XC 3D grid:                                 0.302     0.302   0.0% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1226.852     0.361   0.0% |
 Apply hamiltonian:                          0.034     0.034   0.0% |
 Density:                                    0.023     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.019     0.019   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.003     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                1225.962     6.390   0.5% |
  Get Search Direction:                     26.936    26.936   2.2% ||
  Inner loop:                             1190.827    41.620   3.4% ||
   Energy and gradients:                   107.418     8.599   0.7% |
    Unitary gradients:                      18.633    18.633   1.5% ||
    e/g grid calculations:                  80.185     7.482   0.6% |
     Apply hamiltonian:                     72.703    72.703   5.9% |-|
   Unitary matrix:                           1.028     1.028   0.1% |
   Update Kohn-Sham energy:               1040.761     0.102   0.0% |
    Density:                                54.379     0.049   0.0% |
     Atomic density matrices:                5.721     5.721   0.5% |
     Mix:                                   40.367    40.367   3.3% ||
     Multipole moments:                      0.548     0.548   0.0% |
     Pseudo density:                         7.695     7.657   0.6% |
      Symmetrize density:                    0.038     0.038   0.0% |
    Hamiltonian:                           986.279     2.728   0.2% |
     Atomic:                                 0.422     0.416   0.0% |
      XC Correction:                         0.006     0.006   0.0% |
     Calculate atomic Hamiltonians:          0.685     0.685   0.1% |
     Communicate:                           76.832    76.832   6.2% |-|
     Hartree integrate/restrict:            36.852    36.852   3.0% ||
     New Kinetic Energy:                    26.273    26.273   2.1% ||
     Poisson:                              201.177     6.848   0.6% |
      Communicate from 1D:                  41.583    41.583   3.4% ||
      Communicate from 2D:                  37.812    37.812   3.1% ||
      Communicate to 1D:                    33.861    33.861   2.7% ||
      Communicate to 2D:                    43.991    43.991   3.6% ||
      FFT 1D:                               16.197    16.197   1.3% ||
      FFT 2D:                               20.886    20.886   1.7% ||
     XC 3D grid:                           637.179   637.179  51.6% |--------------------|
     vbar:                                   4.131     4.131   0.3% |
  Orthonormalize:                            1.809     0.040   0.0% |
   calc_s_matrix:                            0.330     0.330   0.0% |
   inverse-cholesky:                         0.346     0.346   0.0% |
   projections:                              0.027     0.027   0.0% |
   rotate_psi_s:                             1.066     1.066   0.1% |
 Hamiltonian:                                0.451     0.001   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.000     0.000   0.0% |
  Communicate:                               0.035     0.035   0.0% |
  Hartree integrate/restrict:                0.017     0.017   0.0% |
  New Kinetic Energy:                        0.012     0.012   0.0% |
  Poisson:                                   0.091     0.003   0.0% |
   Communicate from 1D:                      0.018     0.018   0.0% |
   Communicate from 2D:                      0.016     0.016   0.0% |
   Communicate to 1D:                        0.015     0.015   0.0% |
   Communicate to 2D:                        0.020     0.020   0.0% |
   FFT 1D:                                   0.008     0.008   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.293     0.293   0.0% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.021     0.000   0.0% |
  Orthonormalize:                            0.021     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.005     0.005   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.012     0.012   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       6.957     6.957   0.6% |
-------------------------------------------------------------------
Total:                                              1234.297 100.0%

Memory usage: 557.15 MiB
Date: Wed Sep 27 14:58:59 2023
