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

User:   aes38@compute-17
Date:   Sat Oct 21 22:53:52 2023
Arch:   x86_64
Pid:    302748
CWD:    /users/home/aes38/Rydberg/new/ethylene/pw/fourthext
Python: 3.9.6
gpaw:   /users/home/aes38/gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (f5d5d6d24c)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  6.2.2
units:  Angstrom and eV
cores: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  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: {ecut: 600.0,
         name: pw}
  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: 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 

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: 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: 1217.97 MiB
  Calculator: 104.60 MiB
    Density: 31.57 MiB
      Arrays: 16.69 MiB
      Localized functions: 14.88 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.76 MiB
      Arrays: 12.40 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.36 MiB
    Wavefunctions: 60.26 MiB
      Arrays psit_nG: 1.67 MiB
      Eigensolver: 0.26 MiB
      Projections: 0.00 MiB
      Projectors: 0.44 MiB
      PW-descriptor: 57.89 MiB

Total number of cores used: 48
Domain decomposition: 3 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: 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: 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.)

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: 1217.97 MiB
  Calculator: 104.60 MiB
    Density: 31.57 MiB
      Arrays: 16.69 MiB
      Localized functions: 14.88 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.76 MiB
      Arrays: 12.40 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.36 MiB
    Wavefunctions: 60.26 MiB
      Arrays psit_nG: 1.67 MiB
      Eigensolver: 0.26 MiB
      Projections: 0.00 MiB
      Projectors: 0.44 MiB
      PW-descriptor: 57.89 MiB

Total number of cores used: 48
Domain decomposition: 3 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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
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        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
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    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
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 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
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 |        /                                                /      
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 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

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 22:56:33   -23.913945  -0.05  -4.19c   -0.0000          10
iter:   2 22:57:40   -24.211550  -0.91  -4.52c   +0.0000          11
iter:   3 22:58:35   -24.239362  -1.34  -4.04c   +0.0000           9
iter:   4 22:59:12   -24.252150  -1.93  -4.34c   +0.0000           6
iter:   5 22:59:49   -24.255700  -2.22  -4.27c   +0.0000           6
iter:   6 23:00:56   -24.259738  -2.60  -3.75    -0.0000          11
iter:   7 23:02:03   -24.261273c -2.67  -5.25c   +0.0000          11
iter:   8 23:03:10   -24.261996c -3.16  -4.69c   -0.0000          11
iter:   9 23:04:30   -24.262155c -3.39  -4.03c   -0.0000          13
iter:  10 23:05:43   -24.261749c -2.46  -3.76    -0.0000          12
iter:  11 23:07:08   -24.259109c -2.00  -3.66    -0.0000          14
iter:  12 23:08:40   -23.949608  -0.07  -5.13c   -0.0000          15
iter:  13 23:09:47   -24.245885  -1.37  -4.31c   -0.0000          11
iter:  14 23:20:05   -24.184120  -0.39  -1.84    -0.0000         101
iter:  15 23:40:40   -24.246557  -0.84  -1.77    +0.0000         101
iter:  16 23:50:56   -24.252319  -1.04  -2.31    +0.0000         101
iter:  17 00:11:31   -24.164861  -0.93  -1.90    +0.0000         101
iter:  18 00:12:26   -24.205330  -1.22  -3.85    -0.0000           9
iter:  19 00:13:58   -24.232096  -1.04  -3.82    -0.0000          15
iter:  20 00:15:35   -24.253684  -1.93  -4.18c   -0.0000          16
iter:  21 00:16:55   -24.258208  -2.33  -4.08c   -0.0000          13
iter:  22 00:18:20   -24.260308  -1.95  -3.97    +0.0000          14
iter:  23 00:19:33   -24.261083c -2.22  -4.21c   -0.0000          12
iter:  24 00:20:41   -24.261266c -2.01  -3.96    -0.0000          11
iter:  25 00:21:54   -24.260110c -1.67  -3.40    -0.0000          12
iter:  26 00:23:44   -24.260702c -2.01  -3.17    -0.0000          18
iter:  27 00:24:39   -24.263001c -1.90  -3.38    -0.0000           9
iter:  28 00:25:53   -24.265918c -1.68  -4.08c   -0.0000          12
iter:  29 00:36:11   -24.253269  -0.93  -1.83    -0.0000         101
iter:  30 00:37:12   -24.257568  -0.52  -1.78    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  31 00:38:39   -24.057928  -1.00  -3.39    -0.0000           9
iter:  32 00:48:57   -24.207618  -0.92  -1.78    -0.0000         101
iter:  33 00:55:11   -24.182382  -0.62  -0.93    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  34 00:56:19   -24.184849  -0.89  -0.94    -0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  35 01:07:33   -24.227428  -1.51  -1.76    -0.0000         101
iter:  36 01:08:46   -24.251000  -1.23  -3.20    -0.0000          12
iter:  37 01:09:35   -24.271443  -1.41  -3.52    -0.0000           8
iter:  38 01:10:37   -24.290435  -1.12  -1.98    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  39 01:12:27   -24.245954  -0.93  -1.77    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  40 01:14:18   -24.290423  -1.41  -3.41    +0.0000           9
iter:  41 01:16:21   -24.290528  -0.85  -1.87    -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter:  42 01:32:44   -24.256420  -0.84  -1.97    -0.0000          60
MOM has detected variational collapse, occupied orbitals have changed
iter:  43 01:34:28   -24.290629  -1.36  -2.45    -0.0000           9
iter:  44 01:36:30   -24.306837  -0.73  -1.93    -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter:  45 01:37:38   -24.244027  -0.94  -0.89    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  46 01:48:52   -24.271689  -1.17  -3.36    +0.0000           9
iter:  47 01:57:00   -24.330719  -0.56  -1.94    +0.0000          80
MOM has detected variational collapse, occupied orbitals have changed
iter:  48 01:59:03   -24.256533  -0.73  -2.61    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  49 02:01:12   -24.243436  -1.36  -4.77c   +0.0000          12
iter:  50 02:02:01   -24.255461  -2.05  -4.29c   +0.0000           8
iter:  51 02:02:49   -24.259198  -2.07  -3.37    +0.0000           8
iter:  52 02:04:58   -24.256785c -1.26  -4.12c   -0.0000          21
iter:  53 02:06:11   -24.261029c -2.34  -2.95    -0.0000          12
iter:  54 02:07:06   -24.261150c -2.66  -3.46    -0.0000           9
iter:  55 02:07:43   -24.261462c -2.85  -4.07c   -0.0000           6
iter:  56 02:08:32   -24.261626c -2.05  -3.57    -0.0000           8
iter:  57 02:09:21   -24.261972c -2.70  -3.94    -0.0000           8
iter:  58 02:10:03   -24.262121c -3.57  -3.60    -0.0000           7
iter:  59 02:10:10   -24.262148c -3.70  -4.04c   -0.0000           1
iter:  60 02:10:46   -24.262207c -3.42  -2.97    -0.0000           6
iter:  61 02:11:23   -24.262241c -4.13  -3.52    -0.0000           6
iter:  62 02:12:00   -24.262253c -4.59  -3.91    -0.0000           6
iter:  63 02:12:06   -24.262259c -4.70  -4.18c   -0.0000           1
iter:  64 02:12:55   -24.262260c -3.90  -3.75    -0.0000           8
iter:  65 02:13:01   -24.262273c -4.01  -4.34c   -0.0000           1
iter:  66 02:13:50   -24.262031c -2.68  -3.02    -0.0000           8
iter:  67 02:14:26   -24.262263c -4.06  -3.20    -0.0000           6
iter:  68 02:15:03   -24.262270c -4.87  -4.31c   +0.0000           6
iter:  69 02:15:10   -24.262272c -5.03  -4.54c   +0.0000           1
iter:  70 02:15:52   -24.262239c -3.46  -4.50c   +0.0000           7
iter:  71 02:16:29   -24.262270c -4.86  -3.66    +0.0000           6
iter:  72 02:16:35   -24.262272c -4.99  -4.58c   +0.0000           1
iter:  73 02:17:12   -24.262231c -3.22  -3.23    +0.0000           6
iter:  74 02:17:49   -24.262271c -5.40  -2.46    +0.0000           6
iter:  75 02:17:55   -24.262271c -5.51  -4.95c   +0.0000           1
iter:  76 02:18:32   -24.262262c -3.93  -3.55    +0.0000           6
iter:  77 02:19:08   -24.262271c -5.71  -3.77    +0.0000           6
iter:  78 02:19:15   -24.262272c -5.78  -5.27c   +0.0000           1
iter:  79 02:19:51   -24.262267c -4.12  -4.18c   +0.0000           6
iter:  80 02:19:57   -24.262276c -4.22  -4.34c   +0.0000           1
iter:  81 02:20:40   -24.262030c -2.70  -3.39    +0.0000           7
iter:  82 02:21:17   -24.262266c -4.24  -3.19    +0.0000           6
iter:  83 02:21:47   -24.262271c -5.09  -3.19    +0.0000           5
iter:  84 02:21:54   -24.262273c -5.21  -4.71c   +0.0000           1
iter:  85 02:22:30   -24.262239c -3.48  -4.49c   +0.0000           6
iter:  86 02:23:07   -24.262271c -5.16  -3.51    +0.0000           6
iter:  87 02:23:13   -24.262273c -5.30  -4.66c   +0.0000           1
iter:  88 02:23:50   -24.262234c -3.24  -3.09    +0.0000           6
iter:  89 02:24:27   -24.262272c -5.35  -2.65    +0.0000           6
iter:  90 02:24:33   -24.262272c -5.44  -4.97c   +0.0000           1
iter:  91 02:25:10   -24.262245c -3.53  -3.34    +0.0000           6
iter:  92 02:25:46   -24.262272c -5.67  -3.55    +0.0000           6
iter:  93 02:25:53   -24.262272c -5.80  -4.99c   +0.0000           1
iter:  94 02:26:30   -24.262260c -3.79  -3.90    +0.0000           6
iter:  95 02:27:00   -24.262272c -5.63  -3.05    +0.0000           5
iter:  96 02:27:06   -24.262272c -5.73  -5.05c   +0.0000           1
iter:  97 02:27:43   -24.262256c -3.75  -2.84    +0.0000           6
iter:  98 02:28:20   -24.262272c -5.60  -3.69    +0.0000           6
iter:  99 02:28:26   -24.262272c -5.71  -4.98c   +0.0000           1
iter: 100 02:29:03   -24.262256c -3.65  -3.70    +0.0000           6
iter: 101 02:29:40   -24.262272c -5.89  -3.54    +0.0000           6
iter: 102 02:29:46   -24.262272c -5.99  -5.17c   +0.0000           1
iter: 103 02:30:23   -24.262262c -3.95  -2.49    +0.0000           6
iter: 104 02:30:53   -24.262272c -5.86  -3.17    +0.0000           5
iter: 105 02:31:00   -24.262272c -5.97  -5.07c   +0.0000           1
iter: 106 02:31:24   -24.262262c -3.86  -3.39    +0.0000           4
iter: 107 02:31:55   -24.262272c -5.76  -3.14    +0.0000           5
iter: 108 02:32:01   -24.262272c -5.86  -5.02c   +0.0000           1
iter: 109 02:32:38   -24.262257c -3.80  -2.89    +0.0000           6
iter: 110 02:33:09   -24.262272c -5.66  -3.42    +0.0000           5
iter: 111 02:33:15   -24.262273c -5.77  -4.91c   +0.0000           1
iter: 112 02:33:46   -24.262252c -3.54  -3.54    +0.0000           5
iter: 113 02:34:22   -24.262272c -5.70  -3.81    +0.0000           6
iter: 114 02:34:29   -24.262273c -5.80  -4.92c   +0.0000           1
iter: 115 02:35:06   -24.262247c -3.58  -2.99    +0.0000           6
iter: 116 02:35:36   -24.262272c -5.51  -3.53    +0.0000           5
iter: 117 02:35:42   -24.262273c -5.62  -4.72c   +0.0000           1
iter: 118 02:36:19   -24.262222c -3.18  -3.17    +0.0000           6
iter: 119 02:36:44   -24.262273c -5.40  -2.70    +0.0000           4
iter: 120 02:36:50   -24.262273c -5.48  -4.96c   +0.0000           1
iter: 121 02:37:33   -24.262221c -3.29  -4.59c   +0.0000           7
iter: 122 02:38:10   -24.262272c -5.49  -3.74    +0.0000           6
iter: 123 02:38:16   -24.262273c -5.63  -4.71c   +0.0000           1
iter: 124 02:38:53   -24.262247c -3.46  -3.60    +0.0000           6
iter: 125 02:39:36   -24.262272c -5.52  -3.97    +0.0000           7
iter: 126 02:39:42   -24.262273c -5.60  -4.89c   +0.0000           1
iter: 127 02:40:25   -24.262215c -3.28  -3.03    +0.0000           7
iter: 128 02:41:02   -24.262272c -5.56  -3.53    +0.0000           6
iter: 129 02:41:08   -24.262273c -5.68  -4.71c   +0.0000           1
iter: 130 02:41:45   -24.262168c -2.77  -3.07    +0.0000           6
iter: 131 02:42:34   -24.262272c -5.59  -3.33    +0.0000           8
iter: 132 02:42:40   -24.262273c -5.65  -4.86c   +0.0000           1
iter: 133 02:43:17   -24.261967c -2.58  -2.46    +0.0000           6
iter: 134 02:43:54   -24.262272c -5.79  -2.86    +0.0000           6
iter: 135 02:44:00   -24.262272c -5.90  -4.75c   +0.0000           1
iter: 136 02:44:37   -24.262171c -2.78  -3.19    +0.0000           6
iter: 137 02:45:21   -24.262272c -6.00  -4.21c   +0.0000           7
iter: 138 02:45:27   -24.262273c -6.06  -4.90c   +0.0000           1
iter: 139 02:46:10   -24.262137c -2.93  -3.40    +0.0000           7
iter: 140 02:46:53   -24.262272c -5.80  -3.71    +0.0000           7
iter: 141 02:46:59   -24.262273c -5.88  -4.66c   +0.0000           1
iter: 142 02:47:42   -24.261438c -1.80  -3.64    +0.0000           7
iter: 143 02:48:43   -24.262272c -5.52  -4.33c   +0.0000          10
iter: 144 02:48:50   -24.262273c -5.58  -4.50c   +0.0000           1
iter: 145 02:49:57   -24.256259  -1.61  -3.53    +0.0000          11
iter: 146 02:50:46   -24.262270  -4.89  -3.72    +0.0000           8
iter: 147 02:51:23   -24.262271  -4.71  -4.03c   +0.0000           6
iter: 148 02:51:30   -24.262275c -4.79  -4.06c   +0.0000           1
iter: 149 02:52:31   -24.251910  -1.54  -4.02c   +0.0000          10
iter: 150 02:53:20   -24.262234  -3.44  -3.08    +0.0000           8
iter: 151 02:54:03   -24.261596  -1.87  -2.84    +0.0000           7
iter: 152 02:54:58   -24.262271c -4.84  -4.58c   +0.0000           9
iter: 153 02:55:04   -24.262273c -4.88  -4.29c   +0.0000           1
iter: 154 02:56:11   -24.239674  -1.32  -4.84c   +0.0000          11
iter: 155 02:58:26   -24.262167  -2.86  -2.98    +0.0000          22
iter: 156 02:59:40   -24.253068  -1.63  -4.19c   +0.0000          12
iter: 157 03:00:29   -24.261776  -2.55  -3.44    +0.0000           8
iter: 158 03:01:36   -24.259433  -1.68  -4.47c   +0.0000          11
iter: 159 03:02:37   -24.262147c -3.06  -3.35    +0.0000          10
iter: 160 03:03:20   -24.261989c -2.77  -2.25    +0.0000           7
iter: 161 03:04:03   -24.262257c -4.19  -3.95    +0.0000           7
iter: 162 03:04:40   -24.262262c -4.64  -3.59    +0.0000           6
iter: 163 03:04:46   -24.262266c -4.75  -4.30c   +0.0000           1
iter: 164 03:05:17   -24.262268c -4.50  -3.27    +0.0000           5
iter: 165 03:05:42   -24.262272c -5.47  -3.32    +0.0000           4
iter: 166 03:05:48   -24.262272c -5.70  -4.45c   +0.0000           1
iter: 167 03:06:37   -24.261633c -2.03  -2.44    +0.0000           8
iter: 168 03:07:38   -24.262268c -4.42  -4.49c   +0.0000          10
iter: 169 03:07:50   -24.262275c -4.57  -4.04c   +0.0000           2
iter: 170 03:08:39   -24.260991c -2.07  -3.08    +0.0000           8
iter: 171 03:09:40   -24.262267c -4.29  -4.34c   +0.0000          10
iter: 172 03:10:17   -24.262269c -4.50  -3.90    +0.0000           6
iter: 173 03:10:29   -24.262273c -4.62  -4.15c   +0.0000           2
iter: 174 03:11:24   -24.260324c -1.97  -3.74    +0.0000           9
iter: 175 03:12:07   -24.262265c -4.18  -3.19    +0.0000           7
iter: 176 03:12:50   -24.262259c -3.83  -3.88    +0.0000           7
iter: 177 03:13:33   -24.262272c -6.43  -3.17    +0.0000           7
iter: 178 03:13:39   -24.262272c -6.41  -4.78c   +0.0000           1
iter: 179 03:14:28   -24.261758c -2.43  -4.21c   +0.0000           8
iter: 180 03:15:23   -24.262270c -4.67  -3.90    +0.0000           9
iter: 181 03:15:29   -24.262272c -4.74  -4.42c   +0.0000           1
iter: 182 03:16:24   -24.257182c -1.69  -3.90    +0.0000           9
iter: 183 03:17:19   -24.262263c -4.04  -4.15c   +0.0000           9
iter: 184 03:18:02   -24.262182c -2.91  -3.64    +0.0000           7
iter: 185 03:18:51   -24.262272c -5.80  -4.00    +0.0000           8
iter: 186 03:19:03   -24.262272c -5.95  -4.54c   +0.0000           2
iter: 187 03:19:52   -24.261395c -2.31  -3.14    +0.0000           8
iter: 188 03:20:41   -24.262268c -4.33  -3.84    +0.0000           8
iter: 189 03:21:24   -24.262270c -4.79  -4.22c   +0.0000           7
iter: 190 03:21:36   -24.262274c -4.92  -4.06c   +0.0000           2
iter: 191 03:22:25   -24.260099c -2.04  -3.23    +0.0000           8
iter: 192 03:23:20   -24.262243c -3.46  -3.78    +0.0000           9
iter: 193 03:24:09   -24.262224c -3.38  -3.77    +0.0000           8
iter: 194 03:24:58   -24.262271c -5.22  -4.38c   +0.0000           8
iter: 195 03:25:10   -24.262273c -5.38  -4.04c   +0.0000           2
iter: 196 03:25:59   -24.261409c -2.40  -3.24    +0.0000           8
iter: 197 03:26:48   -24.262256c -3.75  -3.64    +0.0000           8
iter: 198 03:27:31   -24.262263c -4.03  -3.07    +0.0000           7
iter: 199 03:28:14   -24.262272c -6.31  -3.83    +0.0000           7
iter: 200 03:28:26   -24.262272c -6.12  -4.39c   +0.0000           2
iter: 201 03:29:15   -24.262001c -2.84  -2.67    +0.0000           8
iter: 202 03:30:10   -24.262266c -4.23  -4.52c   +0.0000           9
iter: 203 03:30:22   -24.262276c -4.33  -3.94    +0.0000           2
iter: 204 03:31:30   -24.255342  -1.39  -4.42c   +0.0000          11
iter: 205 03:41:49   -24.261163  -2.28  -1.99    +0.0000         101
iter: 206 03:49:58   -24.269961  -0.92  -1.94    +0.0000          80
MOM has detected variational collapse, occupied orbitals have changed
iter: 207 03:51:43   -24.261660  -2.41  -3.85    +0.0000           7
iter: 208 03:52:20   -24.262069  -3.34  -3.56    +0.0000           6
iter: 209 03:52:44   -24.262162c -3.75  -3.75    +0.0000           4
iter: 210 03:53:15   -24.262249c -4.46  -4.20c   +0.0000           5
iter: 211 03:53:39   -24.262261c -5.05  -3.88    +0.0000           4
iter: 212 03:53:45   -24.262266c -5.40  -4.02c   +0.0000           1
iter: 213 03:54:10   -24.262267c -4.85  -3.83    +0.0000           4
iter: 214 03:54:16   -24.262271c -4.90  -4.03c   +0.0000           1
iter: 215 03:54:41   -24.262266c -4.49  -3.25    +0.0000           4
iter: 216 03:54:47   -24.262273c -4.63  -4.15c   +0.0000           1
iter: 217 03:55:24   -24.262214c -3.38  -3.45    +0.0000           6
iter: 218 03:56:01   -24.262271c -5.06  -4.00c   +0.0000           6
iter: 219 03:56:07   -24.262273c -5.28  -4.49c   +0.0000           1
iter: 220 03:56:44   -24.262251c -3.70  -3.66    +0.0000           6
iter: 221 03:57:20   -24.262272c -5.35  -3.29    +0.0000           6
iter: 222 03:57:27   -24.262272c -5.50  -4.81c   +0.0000           1
iter: 223 03:57:51   -24.262261c -4.06  -4.25c   +0.0000           4
iter: 224 03:58:16   -24.262272c -5.16  -3.66    +0.0000           4
iter: 225 03:58:40   -24.262272c -5.77  -3.57    +0.0000           4
iter: 226 03:58:46   -24.262272c -5.94  -4.87c   +0.0000           1
iter: 227 03:59:11   -24.262271c -5.30  -4.26c   +0.0000           4
iter: 228 03:59:36   -24.262272c -6.43  -4.52c   +0.0000           4
iter: 229 03:59:42   -24.262272c -6.82  -4.79c   +0.0000           1
iter: 230 04:00:06   -24.262272c -5.70  -4.44c   +0.0000           4
iter: 231 04:00:13   -24.262273c -6.05  -4.51c   +0.0000           1
iter: 232 04:00:37   -24.262268c -4.96  -4.01c   +0.0000           4
iter: 233 04:01:02   -24.262272c -6.43  -4.24c   +0.0000           4
iter: 234 04:01:08   -24.262273c -6.89  -4.66c   +0.0000           1
iter: 235 04:01:32   -24.262271c -5.39  -4.07c   +0.0000           4
iter: 236 04:01:57   -24.262272c -6.09  -4.37c   +0.0000           4
iter: 237 04:02:03   -24.262273c -6.74  -4.53c   +0.0000           1
iter: 238 04:02:28   -24.262271c -5.05  -3.62    +0.0000           4
iter: 239 04:02:52   -24.262272c -5.30  -4.41c   +0.0000           4
iter: 240 04:03:17   -24.262269c -4.53  -3.46    +0.0000           4
iter: 241 04:03:23   -24.262275c -4.72  -4.33c   +0.0000           1
iter: 242 04:03:53   -24.262210c -3.34  -3.46    +0.0000           5
iter: 243 04:04:24   -24.262271c -4.81  -4.26c   +0.0000           5
iter: 244 04:04:30   -24.262274c -5.02  -4.37c   +0.0000           1
iter: 245 04:05:01   -24.262225c -3.32  -3.80    +0.0000           5
iter: 246 04:05:26   -24.262271c -4.96  -3.19    +0.0000           4
iter: 247 04:05:32   -24.262274c -5.11  -4.53c   +0.0000           1
iter: 248 04:06:03   -24.262230c -3.50  -3.71    +0.0000           5
iter: 249 04:06:27   -24.262271c -5.12  -3.46    +0.0000           4
iter: 250 04:06:34   -24.262273c -5.30  -4.48c   +0.0000           1
iter: 251 04:07:10   -24.262226c -3.34  -3.68    +0.0000           6
iter: 252 04:07:47   -24.262272c -5.33  -3.65    +0.0000           6
iter: 253 04:07:53   -24.262273c -5.47  -4.65c   +0.0000           1
iter: 254 04:08:24   -24.262236c -3.58  -4.33c   +0.0000           5
iter: 255 04:08:48   -24.262273c -5.11  -3.43    +0.0000           4
iter: 256 04:09:13   -24.262273c -5.99  -3.83    +0.0000           4
iter: 257 04:09:19   -24.262273c -6.14  -4.87c   +0.0000           1
iter: 258 04:10:02   -24.262258c -4.02  -2.95    +0.0000           7
iter: 259 04:10:26   -24.262273c -4.56  -3.51    +0.0000           4
iter: 260 04:11:03   -24.262266c -4.29  -2.96    +0.0000           6
iter: 261 04:11:09   -24.262274c -4.44  -4.30c   +0.0000           1
iter: 262 04:11:46   -24.262023c -2.50  -3.36    +0.0000           6
iter: 263 04:12:41   -24.262272c -5.16  -3.69    +0.0000           9
iter: 264 04:12:47   -24.262273c -5.27  -4.59c   +0.0000           1
iter: 265 04:13:18   -24.262214c -3.38  -3.83    +0.0000           5
iter: 266 04:13:42   -24.262273c -5.05  -3.36    +0.0000           4
iter: 267 04:14:07   -24.262273c -6.03  -3.72    +0.0000           4
iter: 268 04:14:13   -24.262273c -6.20  -4.81c   +0.0000           1
iter: 269 04:14:50   -24.262251c -3.80  -3.90    +0.0000           6
iter: 270 04:15:27   -24.262272c -5.15  -3.61    +0.0000           6
iter: 271 04:15:33   -24.262273c -5.28  -4.39c   +0.0000           1
iter: 272 04:16:16   -24.262046c -2.87  -3.97    +0.0000           7
iter: 273 04:16:58   -24.262271c -5.15  -4.21c   +0.0000           7
iter: 274 04:17:05   -24.262273c -5.31  -4.36c   +0.0000           1
iter: 275 04:18:55   -24.261633c -1.86  -2.46    +0.0000          18
iter: 276 04:19:50   -24.262272c -5.26  -3.51    +0.0000           9
iter: 277 04:19:56   -24.262273c -5.33  -4.50c   +0.0000           1
iter: 278 04:20:45   -24.259957c -1.95  -4.84c   +0.0000           8
iter: 279 04:21:40   -24.262272c -5.35  -2.74    +0.0000           9
iter: 280 04:21:47   -24.262273c -5.57  -4.32c   +0.0000           1
iter: 281 04:22:23   -24.262079c -2.69  -2.87    +0.0000           6
iter: 282 04:23:06   -24.262272c -5.20  -3.78    +0.0000           7
iter: 283 04:23:12   -24.262273c -5.29  -4.43c   +0.0000           1
iter: 284 04:24:01   -24.256132  -1.66  -2.73    +0.0000           8
iter: 285 04:24:50   -24.262269  -4.59  -3.47    +0.0000           8
iter: 286 04:25:15   -24.262266  -4.33  -3.25    +0.0000           4
iter: 287 04:25:40   -24.262273c -6.07  -3.09    +0.0000           4
iter: 288 04:25:46   -24.262273c -6.33  -4.90c   +0.0000           1
iter: 289 04:26:10   -24.262270c -4.99  -3.92    +0.0000           4
iter: 290 04:26:35   -24.262272c -5.67  -4.29c   +0.0000           4
iter: 291 04:26:41   -24.262273c -6.30  -4.43c   +0.0000           1
iter: 292 04:27:05   -24.262269c -4.76  -3.52    +0.0000           4
iter: 293 04:27:30   -24.262272c -5.16  -4.21c   +0.0000           4
iter: 294 04:27:55   -24.262269c -4.60  -3.41    +0.0000           4
iter: 295 04:28:01   -24.262275c -4.82  -4.32c   +0.0000           1
iter: 296 04:28:37   -24.262222c -3.28  -3.17    +0.0000           6
iter: 297 04:29:14   -24.262272c -5.13  -2.89    +0.0000           6
iter: 298 04:29:20   -24.262273c -5.30  -4.63c   +0.0000           1
iter: 299 04:29:57   -24.262254c -3.85  -3.81    +0.0000           6
iter: 300 04:30:34   -24.262272c -5.51  -3.82    +0.0000           6
iter: 301 04:30:40   -24.262273c -5.71  -4.73c   +0.0000           1
iter: 302 04:31:17   -24.262264c -4.10  -3.72    +0.0000           6
iter: 303 04:31:53   -24.262272c -5.80  -3.76    +0.0000           6
iter: 304 04:32:00   -24.262273c -5.97  -4.91c   +0.0000           1
iter: 305 04:32:36   -24.262267c -4.34  -3.72    +0.0000           6
iter: 306 04:33:01   -24.262273c -5.40  -3.50    +0.0000           4
iter: 307 04:33:25   -24.262272c -6.12  -3.92    +0.0000           4
iter: 308 04:33:32   -24.262273c -6.28  -5.07c   +0.0000           1
iter: 309 04:33:56   -24.262270c -5.23  -4.19c   +0.0000           4
iter: 310 04:34:21   -24.262272c -6.15  -4.59c   +0.0000           4
iter: 311 04:34:27   -24.262273c -6.68  -4.63c   +0.0000           1
iter: 312 04:34:51   -24.262270c -4.96  -3.77    +0.0000           4
iter: 313 04:35:16   -24.262272c -5.53  -4.28c   +0.0000           4
iter: 314 04:35:22   -24.262274c -6.21  -4.32c   +0.0000           1
iter: 315 04:35:59   -24.262263c -4.04  -3.70    +0.0000           6
iter: 316 04:36:05   -24.262273c -4.13  -4.28c   +0.0000           1
iter: 317 04:36:48   -24.261937c -2.69  -3.16    +0.0000           7
iter: 318 04:37:24   -24.262268c -4.47  -3.11    +0.0000           6
iter: 319 04:37:49   -24.262273c -5.80  -3.39    +0.0000           4
iter: 320 04:38:14   -24.262272c -6.29  -4.51c   +0.0000           4
iter: 321 04:38:20   -24.262273c -6.56  -4.99c   +0.0000           1
iter: 322 04:38:26   -24.262273c -7.47c -4.55c   +0.0000           1

Occupied states converged after 474 e/g evaluations
Unoccupied states are not converged.

Converged after 322 iterations.

Dipole moment: (-0.000000, -0.000074, 0.001258) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.154317)
   1 C  ( 0.000000,  0.000000, -0.154271)
   2 H  ( 0.000000,  0.000000,  0.006220)
   3 H  ( 0.000000,  0.000000,  0.006210)
   4 H  ( 0.000000,  0.000000,  0.006211)
   5 H  ( 0.000000,  0.000000,  0.006220)

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

Kinetic:        +34.100554
Potential:      -34.725040
External:        +0.000000
XC:             -23.675103
Entropy (-ST):   +0.000000
Local:           +0.037316
SIC:             +0.000000
--------------------------
Free energy:    -24.262273
Extrapolated:   -24.262273

Spin contamination: 0.988665 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -23.11365    1.00000    -23.94567    1.00000
    1    -17.76961    1.00000    -18.11823    1.00000
    2    -15.34569    1.00000    -15.50145    1.00000
    3    -14.16867    1.00000    -14.35832    1.00000
    4    -12.07385    1.00000    -12.10776    1.00000
    5    -10.19479    0.00000    -12.10093    1.00000
    6     -4.02392    0.00000     -5.20948    0.00000
    7     -1.69730    0.00000     -0.93865    0.00000
    8     -1.53183    1.00000     -0.22918    0.00000
    9     -1.29616    0.00000      0.01821    0.00000
   10     -0.18367    0.00000      0.21967    0.00000
   11     -0.07968    0.00000      0.25872    0.00000
   12      0.11565    0.00000      0.32785    0.00000
   13      0.18338    0.00000      0.37558    0.00000
   14      0.24393    0.00000      0.39533    0.00000
   15      0.26766    0.00000      0.61515    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.718     2.717   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 2.763     0.155   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.119     0.119   0.0% |
 Communicate:                                0.046     0.046   0.0% |
 Poisson:                                    0.004     0.004   0.0% |
 XC 3D grid:                                 2.439     2.439   0.0% |
PWDescriptor:                                0.600     0.600   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               20666.224     0.749   0.0% |
 Apply H:                                    0.536     0.534   0.0% |
  HMM T:                                     0.002     0.002   0.0% |
 Density:                                    2.725     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       2.289     2.289   0.0% |
  Multipole moments:                         0.002     0.002   0.0% |
  Pseudo density:                            0.433     0.433   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               20651.196     6.530   0.0% |
  Get Search Direction:                     16.329    16.329   0.1% |
  Inner loop:                            20625.534    40.295   0.2% |
   Energy and gradients:                  1861.570     2.125   0.0% |
    Unitary gradients:                       7.026     7.026   0.0% |
    e/g grid calculations:                1852.420    23.906   0.1% |
     Apply H:                             1828.513  1823.645   8.8% |---|
      HMM T:                                 4.869     4.869   0.0% |
   Unitary matrix:                           1.141     1.141   0.0% |
   Update Kohn-Sham energy:              18722.528    15.437   0.1% |
    Density:                              9191.661     0.090   0.0% |
     Atomic density matrices:                3.118     3.118   0.0% |
     Mix:                                 7703.274  7703.274  37.2% |--------------|
     Multipole moments:                      2.315     2.315   0.0% |
     Pseudo density:                      1482.864  1482.796   7.2% |--|
      Symmetrize density:                    0.068     0.068   0.0% |
    Hamiltonian:                          9515.430   536.616   2.6% ||
     Atomic:                                 0.790     0.776   0.0% |
      XC Correction:                         0.015     0.015   0.0% |
     Calculate atomic Hamiltonians:        407.189   407.189   2.0% ||
     Communicate:                          159.893   159.893   0.8% |
     New Kinetic Energy:                     3.368     3.368   0.0% |
     Poisson:                               15.305    15.305   0.1% |
     XC 3D grid:                          8392.268  8392.268  40.6% |---------------|
  Orthonormalize:                            2.803     0.085   0.0% |
   calc_s_matrix:                            0.265     0.265   0.0% |
   inverse-cholesky:                         0.135     0.135   0.0% |
   projections:                              1.940     1.940   0.0% |
   rotate_psi_s:                             0.379     0.379   0.0% |
 Hamiltonian:                                2.822     0.161   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.120     0.120   0.0% |
  Communicate:                               0.047     0.047   0.0% |
  New Kinetic Energy:                        0.001     0.001   0.0% |
  Poisson:                                   0.005     0.005   0.0% |
  XC 3D grid:                                2.487     2.487   0.0% |
 Orthonormalize:                             0.010     0.000   0.0% |
  Orthonormalize:                            0.010     0.001   0.0% |
   calc_s_matrix:                            0.001     0.001   0.0% |
   inverse-cholesky:                         0.003     0.003   0.0% |
   projections:                              0.005     0.005   0.0% |
   rotate_psi_s:                             0.001     0.001   0.0% |
 Subspace diag:                              8.180     0.004   0.0% |
  calc_h_matrix:                             8.145     0.025   0.0% |
   Apply H:                                  8.120     8.099   0.0% |
    HMM T:                                   0.021     0.021   0.0% |
  diagonalize:                               0.014     0.014   0.0% |
  rotate_psi:                                0.016     0.016   0.0% |
 projections:                                0.005     0.005   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       8.323     8.323   0.0% |
-------------------------------------------------------------------
Total:                                             20680.628 100.0%

Memory usage: 1.72 GiB
Date: Sun Oct 22 04:38:33 2023
