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

User:   aes38@compute-54
Date:   Fri Sep 22 10:53:33 2023
Arch:   x86_64
Pid:    1519202
CWD:    /users/home/aes38/Rydberg/new/ethylene/Real/fifthext
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 ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

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

Occupation numbers: # Uniform distribution of occupation numbers 

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

Densities:
  Coarse grid: 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: 195.74 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: all

... initialized

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

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

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

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: 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: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 258.41 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 10:53:46   -23.206221  +0.18  -4.65c   -2.0000           6
iter:   2 10:53:49   -23.614616  -0.62  -4.94c   -2.0000           5
iter:   3 10:53:52   -23.674310  -0.86  -3.67    -2.0000           5
iter:   4 10:53:55   -23.772058  -0.38  -4.78c   -2.0000           4
iter:   5 10:53:58   -23.733445  +0.83  -4.61c   -2.0000           5
iter:   6 10:54:01   -23.920839  +0.77  -4.34c   -2.0000           4
iter:   7 10:54:04   -23.835143  +1.59  -4.78c   -2.0000           5
iter:   8 10:54:07   -23.986162  +0.91  -4.23c   -2.0000           4
iter:   9 10:54:10   -24.021554  +0.06  -5.21c   -2.0000           5
iter:  10 10:54:12   -24.028436  -0.45  -4.63c   -2.0000           3
iter:  11 10:54:15   -24.022739  +0.37  -4.89c   -2.0000           5
iter:  12 10:54:18   -24.019850  +0.53  -4.94c   -2.0000           4
iter:  13 10:54:20   -24.034543  -0.81  -4.75c   -2.0000           3
iter:  14 10:54:23   -24.034347  -0.40  -4.69c   -2.0000           4
iter:  15 10:54:27   -24.033467c -0.11  -3.76    -2.0000           6
iter:  16 10:54:29   -24.000174  +0.93  -4.72c   -2.0000           4
iter:  17 10:54:31   -24.036870  -1.06  -4.44c   -2.0000           3
iter:  18 10:54:33   -24.037446  -2.33  -4.81c   -2.0000           3
iter:  19 10:54:36   -24.037572c -1.30  -4.49c   -2.0000           3
iter:  20 10:54:38   -24.036442c -0.49  -4.28c   -2.0000           3
iter:  21 10:54:39   -24.037774c -1.77  -3.99    -2.0000           1
iter:  22 10:54:40   -24.037858c -3.07  -4.00    -2.0000           1
iter:  23 10:54:41   -24.037844c -2.20  -4.90c   -2.0000           2
iter:  24 10:54:43   -24.037823c -1.88  -4.49c   -2.0000           3
iter:  25 10:54:45   -24.037647c -1.25  -4.32c   -2.0000           2
iter:  26 10:54:49   -24.037886c -3.26  -4.90c   -2.0000           6
iter:  27 10:54:50   -24.037890c -4.12  -4.77c   -2.0000           1
iter:  28 10:54:51   -24.037889c -2.95  -4.15c   -2.0000           1
iter:  29 10:54:52   -24.037872c -2.28  -4.26c   -2.0000           1
iter:  30 10:54:53   -24.037893c -3.41  -4.88c   -2.0000           1
iter:  31 10:54:54   -24.037894c -4.85  -4.83c   -2.0000           1
iter:  32 10:54:55   -24.037894c -3.95  -4.68c   -2.0000           1
iter:  33 10:54:56   -24.037894c -3.64  -4.65c   -2.0000           1
iter:  34 10:55:00   -24.037894c -3.31  -4.35c   -2.0000           5
iter:  35 10:55:56   -23.897847  +1.49  -1.85    -2.0000         100
iter:  36 10:56:06   -23.970782  +0.89  -4.18c   -2.0000           8
iter:  37 10:56:10   -23.850621  +1.59  -4.21c   -2.0000           7
iter:  38 10:56:16   -23.733338  +1.84  -3.79    -2.0000          10
iter:  39 10:56:21   -24.002774  +1.08  -3.78    -2.0000           8
iter:  40 10:56:26   -24.020238  +1.18  -4.13c   -2.0000           7
iter:  41 10:56:32   -23.219647  +2.33  -4.24c   -2.0000           9
iter:  42 10:56:38   -23.509118  +2.18  -3.67    -2.0000           9
iter:  43 10:56:44   -24.246577  -0.04  -2.67    -2.0000          10
iter:  44 10:56:53   -20.858936  +2.86  -4.82c   -2.0000          10
iter:  45 10:57:00   -23.083800  +2.23  -5.34c   -2.0000          12
iter:  46 10:57:08   -23.728531  +1.43  -4.08c   -2.0000          14
iter:  47 10:57:15   -23.822758  +1.04  -5.69c   -2.0000          11
iter:  48 10:57:22   -23.916151  +0.33  -4.20c   -2.0000          12
iter:  49 10:57:31   -23.744278  +1.72  -3.88    -2.0000          15
iter:  50 10:57:41   -23.902179  +1.26  -3.38    -2.0000          17
iter:  51 10:57:55   -23.911376  +1.26  -3.61    -2.0000          24
iter:  52 10:58:06   -23.693369  +1.90  -4.00    -2.0000          19
iter:  53 10:58:14   -23.992082  +0.87  -4.54c   -2.0000          15
iter:  54 10:58:22   -24.023676  -0.02  -4.63c   -2.0000          12
iter:  55 10:58:27   -24.029348  -0.58  -4.71c   -2.0000          10
iter:  56 10:58:34   -24.031894  -0.32  -4.25c   -2.0000          11
iter:  57 10:58:45   -23.972536  +1.11  -3.75    -2.0000          18
iter:  58 10:58:55   -24.034487  -0.64  -3.41    -2.0000          18
iter:  59 10:59:01   -24.035932  -2.16  -4.47c   -2.0000           9
iter:  60 10:59:04   -24.035445c -0.58  -4.70c   -2.0000           5
iter:  61 10:59:13   -24.032243c +0.07  -4.57c   -2.0000          15
iter:  62 10:59:19   -24.036994c -1.20  -4.23c   -2.0000          11
iter:  63 10:59:26   -24.037394c -1.74  -3.29    -2.0000          11
iter:  64 10:59:32   -24.037444c -1.51  -4.14c   -2.0000          11
iter:  65 10:59:40   -24.036981c -0.82  -4.99c   -2.0000          13
iter:  66 10:59:43   -24.037645c -1.66  -4.67c   -2.0000           4
iter:  67 10:59:51   -24.037725c -1.81  -3.61    -2.0000          13
iter:  68 10:59:57   -24.037742c -1.73  -4.83c   -2.0000          11
iter:  69 11:00:05   -24.037826c -2.32  -4.53c   -2.0000          13
iter:  70 11:00:10   -24.037805c -1.89  -4.28c   -2.0000           9
iter:  71 11:00:16   -24.037864c -2.69  -4.33c   -2.0000           9
iter:  72 11:00:18   -24.037870c -2.59  -5.57c   -2.0000           2
iter:  73 11:00:26   -24.037859c -2.21  -4.63c   -2.0000          11
iter:  74 11:00:29   -24.037886c -3.24  -3.99    -2.0000           5
iter:  75 11:00:30   -24.037888c -3.22  -4.47c   -2.0000           1
iter:  76 11:00:31   -24.037888c -3.03  -4.31c   -2.0000           1
iter:  77 11:00:32   -24.037886c -2.82  -4.35c   -2.0000           1
iter:  78 11:00:33   -24.037892c -3.74  -4.78c   -2.0000           1
iter:  79 11:00:34   -24.037893c -3.77  -4.40c   -2.0000           1
iter:  80 11:00:36   -24.037893c -3.64  -5.55c   -2.0000           2
iter:  81 11:00:38   -24.037886c -2.68  -5.56c   -2.0000           3
iter:  82 11:00:39   -24.037895c -4.84  -5.04c   -2.0000           1
iter:  83 11:00:40   -24.037895c -5.56  -5.57c   -2.0000           1
iter:  84 11:00:42   -24.037895c -4.29  -5.32c   -2.0000           3
iter:  85 11:00:44   -24.037894c -3.80  -5.39c   -2.0000           3
iter:  86 11:00:46   -24.037895c -4.55  -4.89c   -2.0000           3
iter:  87 11:00:52   -24.037895c -4.87  -4.26c   -2.0000          10
iter:  88 11:00:53   -24.037894c -3.89  -4.83c   -2.0000           1
iter:  89 11:00:54   -24.037894c -4.02  -5.24c   -2.0000           1
iter:  90 11:00:55   -24.037895c -5.13  -5.45c   -2.0000           1
iter:  91 11:00:56   -24.037895c -5.03  -5.14c   -2.0000           1
iter:  92 11:00:57   -24.037895c -4.90  -5.22c   -2.0000           1
iter:  93 11:01:03   -24.037893c -3.40  -3.19    -2.0000          10
iter:  94 11:01:04   -24.037895c -5.08  -4.96c   -2.0000           1
iter:  95 11:01:11   -24.037894c -4.07  -3.57    -2.0000          12
iter:  96 11:01:15   -24.037893c -3.51  -3.42    -2.0000           7
iter:  97 11:01:22   -24.037886c -2.74  -4.10c   -2.0000          11
iter:  98 11:01:24   -24.037895c -4.93  -5.78c   -2.0000           3
iter:  99 11:01:27   -24.037895c -5.11  -5.09c   -2.0000           4
iter: 100 11:01:28   -24.037894c -3.58  -5.11c   -2.0000           1
iter: 101 11:01:29   -24.037895c -5.25  -5.34c   -2.0000           1
iter: 102 11:01:30   -24.037895c -5.93  -6.05c   -2.0000           1
iter: 103 11:01:31   -24.037895c -5.24  -5.25c   -2.0000           1
iter: 104 11:01:32   -24.037895c -4.95  -5.33c   -2.0000           1
iter: 105 11:01:38   -24.037894c -3.77  -3.13    -2.0000          10
iter: 106 11:01:39   -24.037895c -5.32  -4.91c   -2.0000           1
iter: 107 11:01:45   -24.037895c -5.02  -3.89    -2.0000          10
iter: 108 11:01:46   -24.037894c -4.04  -4.72c   -2.0000           1
iter: 109 11:01:51   -24.037894c -3.75  -4.41c   -2.0000           8
iter: 110 11:01:53   -24.037895c -5.24  -5.51c   -2.0000           1
iter: 111 11:01:54   -24.037895c -5.76  -5.47c   -2.0000           1
iter: 112 11:01:55   -24.037895c -5.18  -5.31c   -2.0000           1
iter: 113 11:01:56   -24.037895c -5.09  -5.24c   -2.0000           1
iter: 114 11:01:57   -24.037895c -4.45  -5.00c   -2.0000           1
iter: 115 11:02:03   -24.037895c -5.65  -3.62    -2.0000          11
iter: 116 11:02:04   -24.037894c -3.65  -4.94c   -2.0000           1
iter: 117 11:02:05   -24.037894c -3.93  -4.69c   -2.0000           1
iter: 118 11:02:13   -24.037892c -3.50  -4.54c   -2.0000          13
iter: 119 11:02:20   -24.037893c -3.49  -3.81    -2.0000          10
iter: 120 11:02:25   -24.037890c -3.00  -4.58c   -2.0000           8
iter: 121 11:02:26   -24.037895c -4.44  -5.38c   -2.0000           1
iter: 122 11:02:29   -24.037895c -6.44  -4.82c   -2.0000           3
iter: 123 11:02:35   -24.037895c -5.47  -4.62c   -2.0000          10
iter: 124 11:02:36   -24.037895c -4.92  -4.99c   -2.0000           1
iter: 125 11:02:40   -24.037892c -3.21  -4.58c   -2.0000           6
iter: 126 11:02:46   -24.037895c -4.67  -3.47    -2.0000          10
iter: 127 11:02:47   -24.037893c -3.48  -4.69c   -2.0000           1
iter: 128 11:02:48   -24.037895c -4.83  -5.63c   -2.0000           1
iter: 129 11:02:49   -24.037895c -5.72  -5.33c   -2.0000           1
iter: 130 11:02:50   -24.037895c -4.85  -5.31c   -2.0000           1
iter: 131 11:02:56   -24.037894c -4.40  -4.04c   -2.0000          10
iter: 132 11:02:57   -24.037895c -5.19  -5.01c   -2.0000           1
iter: 133 11:03:04   -24.037893c -3.76  -4.60c   -2.0000          11
iter: 134 11:03:10   -24.037894c -3.87  -3.63    -2.0000          10
iter: 135 11:03:12   -24.037889c -2.92  -5.72c   -2.0000           3
iter: 136 11:03:13   -24.037895c -4.79  -5.11c   -2.0000           1
iter: 137 11:03:15   -24.037895c -5.69  -6.04c   -2.0000           2
iter: 138 11:03:21   -24.037894c -5.08  -4.20c   -2.0000          11
iter: 139 11:03:24   -24.037895c -5.14  -5.48c   -2.0000           3
iter: 140 11:03:31   -24.037868c -2.34  -4.10c   -2.0000          13
iter: 141 11:03:39   -24.037885c -2.69  -4.41c   -2.0000          13
iter: 142 11:03:47   -24.037868c -2.22  -4.73c   -2.0000          13
iter: 143 11:03:55   -24.037895c -6.02  -3.79    -2.0000          11
iter: 144 11:03:56   -24.037895c -6.69  -5.28c   -2.0000           1
iter: 145 11:04:05   -24.037893c -4.82  -4.66c   -2.0000          14
iter: 146 11:04:13   -24.037895c -4.55  -4.44c   -2.0000          14
iter: 147 11:04:16   -24.037881c -2.49  -5.25c   -2.0000           4
iter: 148 11:04:17   -24.037895c -5.57  -4.87c   -2.0000           1
iter: 149 11:04:18   -24.037895c -6.95  -5.73c   -2.0000           1
iter: 150 11:04:19   -24.037895c -5.20  -4.99c   -2.0000           1
iter: 151 11:04:20   -24.037895c -4.92  -4.99c   -2.0000           1
iter: 152 11:04:28   -24.037891c -3.97  -4.42c   -2.0000          13
iter: 153 11:04:36   -24.037894c -4.36  -4.57c   -2.0000          13
iter: 154 11:04:39   -24.037865c -2.15  -5.06c   -2.0000           5
iter: 155 11:04:40   -24.037895c -4.41  -5.09c   -2.0000           1
iter: 156 11:04:47   -24.037895c -6.58  -4.16c   -2.0000          11
iter: 157 11:04:51   -24.037895c -6.62  -4.84c   -2.0000           7
iter: 158 11:05:06   -24.037698c -2.83  -4.21c   -2.0000          27
iter: 159 11:05:18   -24.037895c -4.45  -3.11    -2.0000          20
iter: 160 11:05:24   -24.037879c -2.48  -4.31c   -2.0000          10
iter: 161 11:05:30   -24.037895c -5.35  -4.90c   -2.0000          11
iter: 162 11:05:31   -24.037895c -4.89  -5.13c   -2.0000           1
iter: 163 11:05:32   -24.037895c -4.86  -5.13c   -2.0000           1
iter: 164 11:05:35   -24.037895c -4.31  -5.48c   -2.0000           3
iter: 165 11:05:37   -24.037895c -5.63  -4.92c   -2.0000           4
iter: 166 11:05:39   -24.037895c -4.49  -6.10c   -2.0000           2
iter: 167 11:05:41   -24.037895c -5.42  -5.08c   -2.0000           3
iter: 168 11:05:42   -24.037895c -5.47  -5.51c   -2.0000           1
iter: 169 11:05:43   -24.037895c -5.56  -5.39c   -2.0000           1
iter: 170 11:05:44   -24.037895c -5.05  -5.38c   -2.0000           1
iter: 171 11:05:45   -24.037895c -5.21  -5.33c   -2.0000           1
iter: 172 11:05:46   -24.037895c -5.46  -5.56c   -2.0000           1
iter: 173 11:05:48   -24.037895c -6.01  -5.45c   -2.0000           1
iter: 174 11:05:49   -24.037895c -5.86  -5.47c   -2.0000           1
iter: 175 11:05:50   -24.037895c -4.53  -5.28c   -2.0000           1
iter: 176 11:05:51   -24.037895c -5.52  -5.84c   -2.0000           1
iter: 177 11:05:52   -24.037895c -5.53  -5.49c   -2.0000           1
iter: 178 11:05:55   -24.037895c -4.78  -5.08c   -2.0000           4
iter: 179 11:05:56   -24.037895c -4.99  -5.44c   -2.0000           1
iter: 180 11:05:57   -24.037895c -5.01  -5.30c   -2.0000           1
iter: 181 11:05:58   -24.037895c -5.78  -5.62c   -2.0000           1
iter: 182 11:05:59   -24.037895c -5.03  -5.27c   -2.0000           1
iter: 183 11:06:00   -24.037895c -4.37  -4.82c   -2.0000           1
iter: 184 11:06:06   -24.037894c -3.94  -3.18    -2.0000          10
iter: 185 11:06:07   -24.037895c -4.62  -4.61c   -2.0000           1
iter: 186 11:06:16   -24.037889c -3.13  -4.06c   -2.0000          15
iter: 187 11:06:21   -24.037895c -4.77  -3.09    -2.0000          10
iter: 188 11:06:22   -24.037894c -3.89  -4.60c   -2.0000           1
iter: 189 11:06:29   -24.037894c -4.40  -3.88    -2.0000          10
iter: 190 11:06:30   -24.037895c -4.62  -4.56c   -2.0000           1
iter: 191 11:06:38   -24.037892c -3.57  -4.80c   -2.0000          13
iter: 192 11:06:44   -24.037895c -4.54  -4.59c   -2.0000          11
iter: 193 11:06:45   -24.037892c -3.24  -4.68c   -2.0000           1
iter: 194 11:06:46   -24.037895c -4.84  -5.25c   -2.0000           1
iter: 195 11:06:47   -24.037895c -5.25  -4.78c   -2.0000           1
iter: 196 11:06:53   -24.037893c -3.70  -3.58    -2.0000          10
iter: 197 11:06:55   -24.037895c -4.30  -5.60c   -2.0000           3
iter: 198 11:07:03   -24.037882c -2.92  -4.58c   -2.0000          13
iter: 199 11:07:11   -24.037894c -3.96  -4.61c   -2.0000          13
iter: 200 11:07:12   -24.037882c -2.53  -4.48c   -2.0000           1
iter: 201 11:07:13   -24.037895c -4.31  -5.19c   -2.0000           1
iter: 202 11:07:20   -24.037895c -5.96  -3.86    -2.0000          10
iter: 203 11:07:21   -24.037895c -5.44  -4.74c   -2.0000           1
iter: 204 11:07:27   -24.037891c -3.23  -4.55c   -2.0000          11
iter: 205 11:07:35   -24.037893c -3.51  -4.37c   -2.0000          11
iter: 206 11:07:41   -24.037893c -3.56  -3.87    -2.0000          10
iter: 207 11:07:42   -24.037895c -5.36  -4.52c   -2.0000           1
iter: 208 11:07:48   -24.037893c -3.88  -4.13c   -2.0000          10
iter: 209 11:07:54   -24.037895c -4.92  -3.91    -2.0000          10
iter: 210 11:07:55   -24.037894c -3.70  -4.56c   -2.0000           1
iter: 211 11:08:01   -24.037894c -4.33  -3.74    -2.0000          10
iter: 212 11:08:02   -24.037895c -4.83  -4.67c   -2.0000           1
iter: 213 11:08:09   -24.037894c -4.24  -4.34c   -2.0000          11
iter: 214 11:08:11   -24.037895c -5.25  -5.57c   -2.0000           3
iter: 215 11:08:19   -24.037886c -3.18  -4.62c   -2.0000          13
iter: 216 11:08:26   -24.037891c -3.14  -3.29    -2.0000          11
iter: 217 11:08:32   -24.037845c -1.98  -4.13c   -2.0000          10
iter: 218 11:08:33   -24.037895c -5.23  -4.50c   -2.0000           1
iter: 219 11:08:34   -24.037895c -7.11  -5.73c   -2.0000           1
iter: 220 11:08:36   -24.037895c -4.89  -5.69c   -2.0000           3
iter: 221 11:08:40   -24.037895c -4.96  -5.07c   -2.0000           6
iter: 222 11:08:41   -24.037895c -7.01  -5.52c   -2.0000           1
iter: 223 11:08:42   -24.037895c -6.13  -5.34c   -2.0000           1
iter: 224 11:08:44   -24.037895c -4.76  -5.21c   -2.0000           1
iter: 225 11:08:45   -24.037895c -5.77  -5.47c   -2.0000           1
iter: 226 11:08:46   -24.037895c -5.95  -5.91c   -2.0000           1
iter: 227 11:08:47   -24.037895c -5.91  -5.44c   -2.0000           1
iter: 228 11:08:48   -24.037895c -4.57  -5.32c   -2.0000           1
iter: 229 11:08:49   -24.037895c -5.05  -5.64c   -2.0000           1
iter: 230 11:08:52   -24.037895c -4.90  -4.94c   -2.0000           4
iter: 231 11:08:53   -24.037895c -5.20  -5.32c   -2.0000           1
iter: 232 11:08:57   -24.037895c -4.95  -4.20c   -2.0000           5
iter: 233 11:08:58   -24.037895c -5.18  -5.39c   -2.0000           1
iter: 234 11:08:59   -24.037895c -5.39  -5.35c   -2.0000           1
iter: 235 11:09:01   -24.037895c -5.16  -5.01c   -2.0000           4
iter: 236 11:09:02   -24.037895c -4.69  -5.25c   -2.0000           1
iter: 237 11:09:05   -24.037895c -5.43  -4.95c   -2.0000           4
iter: 238 11:09:08   -24.037895c -5.09  -4.74c   -2.0000           5
iter: 239 11:09:09   -24.037894c -3.68  -5.24c   -2.0000           1
iter: 240 11:09:11   -24.037895c -4.87  -5.63c   -2.0000           3
iter: 241 11:09:14   -24.037895c -6.55  -5.11c   -2.0000           4
iter: 242 11:09:15   -24.037895c -7.32  -5.40c   -2.0000           1
iter: 243 11:09:18   -24.037895c -4.90  -5.09c   -2.0000           4
iter: 244 11:09:19   -24.037893c -3.39  -4.99c   -2.0000           1
iter: 245 11:09:20   -24.037895c -5.46  -5.15c   -2.0000           1
iter: 246 11:09:21   -24.037895c -6.05  -5.75c   -2.0000           1
iter: 247 11:09:24   -24.037895c -5.36  -5.05c   -2.0000           6
iter: 248 11:09:25   -24.037895c -4.76  -5.21c   -2.0000           1
iter: 249 11:09:28   -24.037893c -3.56  -4.82c   -2.0000           4
iter: 250 11:09:31   -24.037895c -5.74  -4.86c   -2.0000           5
iter: 251 11:09:32   -24.037895c -6.31  -5.80c   -2.0000           1
iter: 252 11:09:33   -24.037895c -6.23  -5.35c   -2.0000           1
iter: 253 11:09:35   -24.037895c -5.27  -5.60c   -2.0000           1
iter: 254 11:09:36   -24.037895c -5.39  -5.26c   -2.0000           1
iter: 255 11:09:37   -24.037895c -4.75  -5.36c   -2.0000           2
iter: 256 11:09:40   -24.037895c -5.23  -5.26c   -2.0000           3
iter: 257 11:09:41   -24.037895c -4.45  -5.41c   -2.0000           1
iter: 258 11:09:42   -24.037895c -5.30  -5.84c   -2.0000           1
iter: 259 11:09:43   -24.037895c -5.81  -5.70c   -2.0000           1
iter: 260 11:09:44   -24.037895c -5.76  -5.70c   -2.0000           1
iter: 261 11:09:45   -24.037895c -5.57  -5.68c   -2.0000           1
iter: 262 11:09:46   -24.037895c -4.62  -5.44c   -2.0000           1
iter: 263 11:09:47   -24.037895c -5.96  -6.02c   -2.0000           1
iter: 264 11:09:48   -24.037895c -6.45  -6.02c   -2.0000           1
iter: 265 11:09:49   -24.037895c -5.05  -5.50c   -2.0000           1
iter: 266 11:09:52   -24.037895c -4.52  -5.18c   -2.0000           4
iter: 267 11:09:53   -24.037895c -5.95  -5.27c   -2.0000           1
iter: 268 11:09:54   -24.037895c -5.80  -5.30c   -2.0000           1
iter: 269 11:09:58   -24.037895c -5.19  -5.01c   -2.0000           4
iter: 270 11:10:01   -24.037895c -4.38  -4.16c   -2.0000           5
iter: 271 11:10:02   -24.037894c -4.15  -5.08c   -2.0000           1
iter: 272 11:10:03   -24.037895c -4.98  -5.63c   -2.0000           1
iter: 273 11:10:05   -24.037895c -5.23  -5.15c   -2.0000           4
iter: 274 11:10:06   -24.037895c -4.95  -5.17c   -2.0000           1
iter: 275 11:10:09   -24.037895c -5.05  -5.18c   -2.0000           4
iter: 276 11:10:10   -24.037895c -6.03  -5.23c   -2.0000           1
iter: 277 11:10:13   -24.037895c -5.07  -4.98c   -2.0000           4
iter: 278 11:10:15   -24.037894c -4.08  -5.72c   -2.0000           3
iter: 279 11:10:18   -24.037895c -5.50  -4.95c   -2.0000           4
iter: 280 11:10:20   -24.037895c -4.30  -5.74c   -2.0000           3
iter: 281 11:10:22   -24.037894c -4.61  -4.82c   -2.0000           4
iter: 282 11:10:26   -24.037894c -4.28  -5.09c   -2.0000           4
iter: 283 11:10:28   -24.037894c -3.84  -5.05c   -2.0000           4
iter: 284 11:10:29   -24.037895c -5.17  -5.21c   -2.0000           1
iter: 285 11:10:31   -24.037895c -5.70  -5.67c   -2.0000           3
iter: 286 11:10:36   -24.037895c -5.87  -4.34c   -2.0000           7
iter: 287 11:10:39   -24.037895c -4.43  -4.72c   -2.0000           5
iter: 288 11:10:40   -24.037894c -4.18  -5.33c   -2.0000           1
iter: 289 11:10:41   -24.037895c -7.59c -5.58c   -2.0000           1

Occupied states converged after 1273 e/g evaluations
Unoccupied states are not converged.

Converged after 289 iterations.

Dipole moment: (-0.000147, -0.000000, 0.000025) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.179118)
   1 C  ( 0.000000,  0.000000, -0.179118)
   2 H  ( 0.000000,  0.000000,  0.005417)
   3 H  ( 0.000000,  0.000000,  0.005417)
   4 H  ( 0.000000,  0.000000,  0.005417)
   5 H  ( 0.000000,  0.000000,  0.005417)

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

Kinetic:        +31.234584
Potential:      -32.290027
External:        +0.000000
XC:             -23.071054
Entropy (-ST):   +0.000000
Local:           +0.088603
SIC:             +0.000000
--------------------------
Free energy:    -24.037895
Extrapolated:   -24.037895

Spin contamination: 0.042575 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -23.49099    1.00000    -24.38495    1.00000
    1    -18.28461    1.00000    -18.73054    1.00000
    2    -15.79946    1.00000    -16.01126    1.00000
    3    -14.67959    1.00000    -14.95466    1.00000
    4    -12.57226    1.00000    -12.69325    1.00000
    5    -10.43645    0.00000    -12.47680    1.00000
    6     -4.28012    0.00000     -5.72509    0.00000
    7     -1.10117    0.00000     -2.12087    0.00000
    8     -0.52350    0.00000     -1.48245    1.00000
    9     -0.33112    0.00000     -1.36966    0.00000
   10      0.44396    0.00000     -1.26564    0.00000
   11      0.54612    0.00000     -0.09785    0.00000
   12      0.62227    0.00000      0.07068    0.00000
   13      0.64541    0.00000      0.12386    0.00000
   14      0.84384    0.00000      0.13320    0.00000
   15      1.18125    0.00000      0.29384    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.031     0.031   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.498     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:                                0.040     0.040   0.0% |
 Hartree integrate/restrict:                 0.018     0.018   0.0% |
 Poisson:                                    0.111     0.003   0.0% |
  Communicate from 1D:                       0.025     0.025   0.0% |
  Communicate from 2D:                       0.021     0.021   0.0% |
  Communicate to 1D:                         0.021     0.021   0.0% |
  Communicate to 2D:                         0.022     0.022   0.0% |
  FFT 1D:                                    0.008     0.008   0.0% |
  FFT 2D:                                    0.012     0.012   0.0% |
 XC 3D grid:                                 0.325     0.325   0.0% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1024.129     0.997   0.1% |
 Apply hamiltonian:                          0.039     0.039   0.0% |
 Density:                                    0.024     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.020     0.020   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:                1022.472    21.207   2.1% ||
  Get Search Direction:                     90.146    90.146   8.7% |--|
  Inner loop:                              905.324    38.180   3.7% ||
   Energy and gradients:                    82.459     6.343   0.6% |
    Unitary gradients:                      13.893    13.893   1.3% ||
    e/g grid calculations:                  62.223     5.527   0.5% |
     Apply hamiltonian:                     56.696    56.696   5.5% |-|
   Unitary matrix:                           0.831     0.831   0.1% |
   Update Kohn-Sham energy:                783.854     0.072   0.0% |
    Density:                                42.150     0.038   0.0% |
     Atomic density matrices:                5.053     5.053   0.5% |
     Mix:                                   30.457    30.457   3.0% ||
     Multipole moments:                      0.501     0.501   0.0% |
     Pseudo density:                         6.101     6.071   0.6% |
      Symmetrize density:                    0.030     0.030   0.0% |
    Hamiltonian:                           741.632     2.040   0.2% |
     Atomic:                                 0.327     0.322   0.0% |
      XC Correction:                         0.005     0.005   0.0% |
     Calculate atomic Hamiltonians:          0.537     0.537   0.1% |
     Communicate:                           56.739    56.739   5.5% |-|
     Hartree integrate/restrict:            27.235    27.235   2.6% ||
     New Kinetic Energy:                    20.615    20.615   2.0% ||
     Poisson:                              153.489     4.921   0.5% |
      Communicate from 1D:                  31.867    31.867   3.1% ||
      Communicate from 2D:                  29.972    29.972   2.9% ||
      Communicate to 1D:                    25.981    25.981   2.5% ||
      Communicate to 2D:                    33.661    33.661   3.3% ||
      FFT 1D:                               11.718    11.718   1.1% |
      FFT 2D:                               15.370    15.370   1.5% ||
     XC 3D grid:                           477.570   477.570  46.3% |------------------|
     vbar:                                   3.080     3.080   0.3% |
  Orthonormalize:                            5.795     0.132   0.0% |
   calc_s_matrix:                            1.032     1.032   0.1% |
   inverse-cholesky:                         1.025     1.025   0.1% |
   projections:                              0.087     0.087   0.0% |
   rotate_psi_s:                             3.520     3.520   0.3% |
 Hamiltonian:                                0.459     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:                               0.036     0.036   0.0% |
  Hartree integrate/restrict:                0.017     0.017   0.0% |
  New Kinetic Energy:                        0.011     0.011   0.0% |
  Poisson:                                   0.094     0.003   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.017     0.017   0.0% |
   Communicate to 1D:                        0.016     0.016   0.0% |
   Communicate to 2D:                        0.021     0.021   0.0% |
   FFT 1D:                                   0.008     0.008   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.296     0.296   0.0% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.022     0.000   0.0% |
  Orthonormalize:                            0.022     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.006     0.006   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.012     0.012   0.0% |
 Subspace diag:                              0.117     0.001   0.0% |
  calc_h_matrix:                             0.084     0.012   0.0% |
   Apply hamiltonian:                        0.073     0.073   0.0% |
  diagonalize:                               0.008     0.008   0.0% |
  rotate_psi:                                0.024     0.024   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       5.843     5.843   0.6% |
-------------------------------------------------------------------
Total:                                              1030.502 100.0%

Memory usage: 569.21 MiB
Date: Fri Sep 22 11:10:43 2023
