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

User:   aes38@compute-30
Date:   Sun Oct 22 12:48:01 2023
Arch:   x86_64
Pid:    1126149
CWD:    /users/home/aes38/Rydberg/new/ethylene/SCAN/seventhext
Python: 3.9.6
gpaw:   /users/home/aes38/gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (f5d5d6d24c)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  6.2.2
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ethylene/pw/seventhext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-05,
                energy: 0.0005}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {ecut: 600.0,
         name: pw}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/C.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=5.5469 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.6719 Bohr: 2p-sz confined orbital
    #     l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.6719 Bohr: d-type Gaussian polarization
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   Number of RI-basis functions 0

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 1e-05 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients: 327317 (reduced to 163659)
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using Numpy's FFT
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

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

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

Densities:
  Coarse grid: 135*147*150 grid
  Fine grid: 270*294*300 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 270*294*300 grid
  Using the PBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1220.25 MiB
  Calculator: 93.07 MiB
    Density: 23.77 MiB
      Arrays: 12.61 MiB
      Localized functions: 11.16 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.64 MiB
      Arrays: 9.37 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.27 MiB
    Wavefunctions: 59.66 MiB
      Arrays psit_nG: 1.25 MiB
      Eigensolver: 0.20 MiB
      Projections: 0.00 MiB
      Projectors: 0.33 MiB
      PW-descriptor: 57.88 MiB

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

Number of atoms: 6
Number of atomic orbitals: 46
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  xc: XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/C.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=5.5469 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.6719 Bohr: 2p-sz confined orbital
    #     l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.6719 Bohr: d-type Gaussian polarization
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   Number of RI-basis functions 0

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

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

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

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 270*294*300 grid
  Using the XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1220.25 MiB
  Calculator: 94.17 MiB
    Density: 23.77 MiB
      Arrays: 12.61 MiB
      Localized functions: 11.16 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 10.73 MiB
      Arrays: 9.37 MiB
      XC: 1.09 MiB
      Poisson: 0.00 MiB
      vbar: 0.27 MiB
    Wavefunctions: 59.66 MiB
      Arrays psit_nG: 1.25 MiB
      Eigensolver: 0.20 MiB
      Projections: 0.00 MiB
      Projectors: 0.33 MiB
      PW-descriptor: 57.88 MiB

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

Number of atoms: 6
Number of atomic orbitals: 46
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
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    /         |                                                |  
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  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
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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 12:52:22   -25.568352  -1.06  -3.76    +0.0000          17
iter:   2 13:07:12   -25.569264  -1.03  -2.08    +0.0000          76
iter:   3 13:08:11   -25.574429  -1.33  -3.91    +0.0000           5
iter:   4 13:13:16   -25.564654  -1.18  -2.40    +0.0000          26
iter:   5 13:14:37   -25.572621  -1.31  -3.77    +0.0000           7
iter:   6 13:34:13   -25.591493  -1.66  -1.86    +0.0000         101
iter:   7 13:36:10   -25.697564  -0.68  -2.49    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:   8 13:39:19   -25.563177  -1.52  -4.98c   +0.0000           9
iter:   9 13:41:39   -25.565961  -1.30  -3.92    -0.0000          12
iter:  10 13:43:24   -25.577610  -2.39  -3.40    -0.0000           9
iter:  11 13:45:10   -25.577815  -2.05  -3.73    -0.0000           9
iter:  12 13:46:55   -25.578286c -2.57  -4.09c   +0.0000           9
iter:  13 13:48:40   -25.578433c -2.51  -3.76    +0.0000           9
iter:  14 13:50:37   -25.578545c -3.54  -4.01c   +0.0000          10
iter:  15 13:50:49   -25.578571c -3.60  -3.84    +0.0000           1
iter:  16 13:52:46   -25.578450c -2.33  -3.77    +0.0000          10
iter:  17 13:54:42   -25.578624c -3.21  -3.80    +0.0000          10
iter:  18 13:56:39   -25.578637c -3.76  -3.49    +0.0000          10
iter:  19 13:56:51   -25.578640c -3.75  -4.46c   +0.0000           1
iter:  20 13:59:11   -25.577514c -1.84  -3.94    +0.0000          12
iter:  21 14:01:08   -25.578648c -3.27  -3.39    +0.0000          10
iter:  22 14:02:53   -25.578636c -3.02  -3.47    +0.0000           9
iter:  23 14:04:51   -25.578658c -4.75  -3.47    +0.0000          10
iter:  24 14:05:03   -25.578659c -4.77  -5.04c   +0.0000           1
iter:  25 14:05:15   -25.578666c -4.98  -3.77    +0.0000           1
iter:  26 14:05:38   -25.578667c -4.91  -5.01c   +0.0000           2
iter:  27 14:06:02   -25.578669c -5.32  -4.06c   +0.0000           2
iter:  28 14:07:35   -25.578648c -2.99  -3.60    +0.0000           8
iter:  29 14:07:47   -25.578661c -2.99  -4.63c   +0.0000           1
iter:  30 14:09:44   -25.569213  -1.32  -2.88    +0.0000          10
iter:  31 14:11:41   -25.578226  -2.09  -3.68    +0.0000          10
iter:  32 14:13:50   -25.574075  -1.48  -3.08    +0.0000          11
iter:  33 14:15:48   -25.578356c -2.23  -3.77    +0.0000          10
iter:  34 14:17:45   -25.577437c -1.85  -3.32    +0.0000          10
iter:  35 14:19:42   -25.578606c -2.90  -3.96    +0.0000          10
iter:  36 14:21:27   -25.578575c -2.66  -3.83    +0.0000           9
iter:  37 14:23:13   -25.578658c -4.07  -4.29c   +0.0000           9
iter:  38 14:23:24   -25.578659c -4.14  -5.07c   +0.0000           1
iter:  39 14:24:11   -25.578668c -4.52  -4.08c   +0.0000           4
iter:  40 14:24:34   -25.578669c -5.09  -4.45c   +0.0000           2
iter:  41 14:25:57   -25.578662c -3.68  -2.66    +0.0000           7
iter:  42 14:26:55   -25.578670c -4.47  -4.38c   +0.0000           5
iter:  43 14:28:17   -25.578660c -3.49  -2.99    +0.0000           7
iter:  44 14:28:29   -25.578673c -3.53  -4.42c   +0.0000           1
iter:  45 14:30:38   -25.576602c -1.70  -3.80    +0.0000          11
iter:  46 14:32:58   -25.578624c -2.85  -3.73    +0.0000          12
iter:  47 14:35:31   -25.578448c -2.27  -3.49    +0.0000          13
iter:  48 14:37:28   -25.578669c -4.54  -3.62    +0.0000          10
iter:  49 14:37:40   -25.578671c -4.58  -4.84c   +0.0000           1
iter:  50 14:40:00   -25.578178c -2.07  -4.24c   +0.0000          12
iter:  51 14:42:20   -25.578666c -3.94  -4.35c   +0.0000          12
iter:  52 14:43:31   -25.578667c -3.96  -4.06c   +0.0000           6
iter:  53 14:43:42   -25.578672c -3.99  -4.67c   +0.0000           1
iter:  54 14:46:15   -25.576891c -1.76  -4.37c   +0.0000          13
iter:  55 14:48:35   -25.578648c -3.11  -4.10c   +0.0000          12
iter:  56 14:51:07   -25.578482c -2.32  -3.45    +0.0000          13
iter:  57 14:53:15   -25.578669c -4.85  -4.12c   +0.0000          11
iter:  58 14:53:27   -25.578670c -4.89  -5.09c   +0.0000           1
iter:  59 14:55:47   -25.578210c -2.11  -4.09c   +0.0000          12
iter:  60 14:57:56   -25.578668c -4.31  -3.77    +0.0000          11
iter:  61 14:58:08   -25.578673c -4.34  -4.42c   +0.0000           1
iter:  62 15:00:29   -25.574760c -1.52  -4.02c   +0.0000          12
iter:  63 15:02:49   -25.578650c -3.13  -4.08c   +0.0000          12
iter:  64 15:04:58   -25.578553c -2.48  -3.46    +0.0000          11
iter:  65 15:06:55   -25.578669c -4.36  -3.91    +0.0000          10
iter:  66 15:07:07   -25.578671c -4.40  -4.65c   +0.0000           1
iter:  67 15:09:28   -25.573766c -1.50  -4.00    +0.0000          12
iter:  68 15:11:48   -25.578650c -3.12  -3.94    +0.0000          12
iter:  69 15:14:21   -25.578438c -2.27  -3.98    +0.0000          13
iter:  70 15:16:18   -25.578667c -4.02  -3.79    +0.0000          10
iter:  71 15:16:41   -25.578674c -4.12  -4.07c   +0.0000           2
iter:  72 15:19:02   -25.577851c -1.93  -3.55    +0.0000          12
iter:  73 15:21:11   -25.578656c -3.28  -3.94    +0.0000          11
iter:  74 15:23:08   -25.578640c -2.98  -4.05c   +0.0000          10
iter:  75 15:25:05   -25.578669c -5.32  -3.78    +0.0000          10
iter:  76 15:25:17   -25.578669c -5.38  -5.59c   +0.0000           1
iter:  77 15:27:39   -25.578465c -2.30  -3.88    +0.0000          12
iter:  78 15:29:47   -25.578669c -5.08  -3.75    +0.0000          11
iter:  79 15:30:00   -25.578670c -5.09  -5.03c   +0.0000           1
iter:  80 15:32:20   -25.574368c -1.45  -3.85    +0.0000          12
iter:  81 15:34:53   -25.578666c -3.82  -3.83    +0.0000          13
iter:  82 15:37:15   -25.578614c -2.74  -2.70    +0.0000          12
iter:  83 15:39:12   -25.578669c -5.15  -3.64    +0.0000          10
iter:  84 15:39:24   -25.578670c -5.17  -5.12c   +0.0000           1
iter:  85 15:41:43   -25.572572  -1.38  -4.02c   +0.0000          12
iter:  86 15:44:15   -25.578663  -3.58  -3.87    +0.0000          13
iter:  87 15:47:12   -25.578473  -2.31  -4.16c   +0.0000          15
iter:  88 15:49:21   -25.578669c -4.43  -3.76    +0.0000          11
iter:  89 15:49:33   -25.578671c -4.47  -4.59c   +0.0000           1
iter:  90 15:51:42   -25.523695  -0.52  -4.09c   +0.0000          11
iter:  91 15:54:14   -25.577970  -2.01  -4.24c   +0.0000          13
iter:  92 16:05:59   -25.661953  -0.59  -1.80    +0.0000          60
MOM has detected variational collapse, occupied orbitals have changed
iter:  93 16:08:55   -25.570721  -1.12  -3.89    -0.0000           8
iter:  94 16:10:52   -25.575150  -1.59  -3.07    -0.0000          10
iter:  95 16:12:38   -25.577246  -1.97  -4.45c   -0.0000           9
iter:  96 16:13:48   -25.577788c -2.32  -3.57    -0.0000           6
iter:  97 16:15:34   -25.578286c -3.10  -3.88    -0.0000           9
iter:  98 16:16:56   -25.578391c -3.46  -2.82    -0.0000           7
iter:  99 16:17:54   -25.578447c -3.55  -4.30c   -0.0000           5
iter: 100 16:19:52   -25.578508c -3.53  -4.12c   -0.0000          10
iter: 101 16:20:39   -25.578531c -3.86  -3.32    -0.0000           4
iter: 102 16:22:01   -25.578557c -3.64  -3.50    -0.0000           7
iter: 103 16:22:24   -25.578571c -3.65  -4.49c   -0.0000           2
iter: 104 16:24:09   -25.578509c -2.81  -2.95    -0.0000           9
iter: 105 16:25:43   -25.578621c -4.08  -4.15c   -0.0000           8
iter: 106 16:25:55   -25.578628c -4.25  -4.31c   -0.0000           1
iter: 107 16:27:17   -25.578608c -3.08  -3.87    +0.0000           7
iter: 108 16:28:51   -25.578643c -3.94  -4.55c   +0.0000           8
iter: 109 16:29:02   -25.578653c -4.00  -4.18c   +0.0000           1
iter: 110 16:30:36   -25.578379c -2.55  -3.47    +0.0000           8
iter: 111 16:31:58   -25.578661c -4.26  -3.74    +0.0000           7
iter: 112 16:32:57   -25.578662c -4.88  -3.97    +0.0000           5
iter: 113 16:33:08   -25.578664c -5.02  -4.58c   +0.0000           1
iter: 114 16:33:55   -25.578660c -3.96  -4.24c   +0.0000           4
iter: 115 16:34:31   -25.578667c -4.85  -3.29    +0.0000           3
iter: 116 16:34:42   -25.578669c -5.17  -4.48c   +0.0000           1
iter: 117 16:36:16   -25.578655c -3.74  -4.31c   +0.0000           8
iter: 118 16:37:03   -25.578670c -4.47  -3.52    +0.0000           4
iter: 119 16:38:13   -25.578654c -3.61  -3.56    +0.0000           6
iter: 120 16:39:23   -25.578668c -4.66  -3.43    +0.0000           6
iter: 121 16:40:11   -25.578670c -5.09  -3.59    +0.0000           4
iter: 122 16:40:58   -25.578668c -4.91  -3.40    +0.0000           4
iter: 123 16:41:09   -25.578669c -4.97  -5.02c   +0.0000           1
iter: 124 16:42:43   -25.578630c -3.14  -4.62c   +0.0000           8
iter: 125 16:44:16   -25.578669c -5.30  -3.43    +0.0000           8
iter: 126 16:44:28   -25.578669c -5.39  -5.26c   +0.0000           1
iter: 127 16:46:02   -25.578647c -3.43  -3.47    +0.0000           8
iter: 128 16:47:24   -25.578669c -5.26  -3.52    +0.0000           7
iter: 129 16:47:36   -25.578669c -5.37  -5.04c   +0.0000           1
iter: 130 16:48:57   -25.578617c -3.14  -3.48    +0.0000           7
iter: 131 16:50:07   -25.578669c -4.88  -3.96    +0.0000           6
iter: 132 16:50:18   -25.578670c -4.99  -4.66c   +0.0000           1
iter: 133 16:51:38   -25.578453c -2.35  -3.67    +0.0000           7
iter: 134 16:53:10   -25.578668c -4.94  -3.76    +0.0000           8
iter: 135 16:53:21   -25.578669c -5.00  -4.77c   +0.0000           1
iter: 136 16:54:53   -25.578422c -2.60  -3.02    +0.0000           8
iter: 137 16:56:13   -25.578668c -4.87  -3.65    +0.0000           7
iter: 138 16:56:25   -25.578670c -4.98  -4.53c   +0.0000           1
iter: 139 16:57:45   -25.577802c -1.85  -3.46    +0.0000           7
iter: 140 16:59:16   -25.578668c -4.80  -3.50    +0.0000           8
iter: 141 16:59:27   -25.578670c -4.86  -4.59c   +0.0000           1
iter: 142 17:01:10   -25.576645c -1.85  -3.58    +0.0000           9
iter: 143 17:02:42   -25.578666c -4.41  -3.41    +0.0000           8
iter: 144 17:03:28   -25.578669c -4.85  -3.26    +0.0000           4
iter: 145 17:03:51   -25.578670c -5.13  -3.97    +0.0000           2
iter: 146 17:04:37   -25.578666c -4.34  -3.94    +0.0000           4
iter: 147 17:05:00   -25.578670c -4.63  -3.98    +0.0000           2
iter: 148 17:06:20   -25.578654c -3.64  -2.88    +0.0000           7
iter: 149 17:07:40   -25.578669c -5.18  -3.15    +0.0000           7
iter: 150 17:07:51   -25.578669c -5.38  -4.73c   +0.0000           1
iter: 151 17:08:37   -25.578662c -4.04  -4.16c   +0.0000           4
iter: 152 17:09:23   -25.578669c -5.38  -4.22c   +0.0000           4
iter: 153 17:09:34   -25.578670c -5.66  -4.82c   +0.0000           1
iter: 154 17:10:21   -25.578664c -4.12  -4.64c   +0.0000           4
iter: 155 17:11:06   -25.578669c -5.38  -4.25c   +0.0000           4
iter: 156 17:11:18   -25.578670c -5.56  -4.59c   +0.0000           1
iter: 157 17:12:49   -25.578645c -3.49  -3.91    +0.0000           8
iter: 158 17:14:09   -25.578669c -4.86  -4.31c   +0.0000           7
iter: 159 17:14:21   -25.578670c -4.95  -4.53c   +0.0000           1
iter: 160 17:15:41   -25.578321c -2.15  -3.50    +0.0000           7
iter: 161 17:17:12   -25.578669c -4.89  -3.69    +0.0000           8
iter: 162 17:17:24   -25.578670c -4.95  -4.68c   +0.0000           1
iter: 163 17:19:07   -25.578183c -2.32  -3.59    +0.0000           9
iter: 164 17:20:38   -25.578668c -4.68  -4.14c   +0.0000           8
iter: 165 17:21:24   -25.578670c -5.33  -3.99    +0.0000           4
iter: 166 17:21:36   -25.578670c -5.50  -4.98c   +0.0000           1
iter: 167 17:22:22   -25.578659c -3.94  -4.20c   +0.0000           4
iter: 168 17:23:07   -25.578669c -5.08  -3.78    +0.0000           4
iter: 169 17:23:19   -25.578671c -5.27  -4.37c   +0.0000           1
iter: 170 17:24:50   -25.578634c -3.46  -3.35    +0.0000           8
iter: 171 17:26:10   -25.578668c -4.65  -3.90    +0.0000           7
iter: 172 17:26:56   -25.578670c -5.22  -3.84    +0.0000           4
iter: 173 17:27:42   -25.578669c -4.93  -3.87    +0.0000           4
iter: 174 17:27:53   -25.578670c -5.03  -4.96c   +0.0000           1
iter: 175 17:29:24   -25.578644c -3.49  -4.36c   +0.0000           8
iter: 176 17:30:44   -25.578669c -5.05  -4.28c   +0.0000           7
iter: 177 17:30:56   -25.578670c -5.22  -4.76c   +0.0000           1
iter: 178 17:32:27   -25.578640c -3.51  -4.19c   +0.0000           8
iter: 179 17:33:47   -25.578669c -5.22  -3.63    +0.0000           7
iter: 180 17:33:59   -25.578670c -5.35  -4.77c   +0.0000           1
iter: 181 17:35:30   -25.578621c -3.08  -5.28c   +0.0000           8
iter: 182 17:36:50   -25.578669c -5.24  -3.38    +0.0000           7
iter: 183 17:37:02   -25.578670c -5.32  -4.86c   +0.0000           1
iter: 184 17:38:22   -25.578595c -3.08  -3.46    +0.0000           7
iter: 185 17:39:42   -25.578669c -5.09  -3.82    +0.0000           7
iter: 186 17:39:53   -25.578670c -5.20  -4.68c   +0.0000           1
iter: 187 17:41:13   -25.578450c -2.34  -3.74    +0.0000           7
iter: 188 17:42:33   -25.578669c -4.91  -2.86    +0.0000           7
iter: 189 17:42:45   -25.578670c -4.96  -4.72c   +0.0000           1
iter: 190 17:44:16   -25.578048c -2.26  -3.87    +0.0000           8
iter: 191 17:45:48   -25.578668c -4.57  -4.57c   +0.0000           8
iter: 192 17:46:34   -25.578670c -5.24  -4.03c   +0.0000           4
iter: 193 17:46:45   -25.578670c -5.35  -4.77c   +0.0000           1
iter: 194 17:48:28   -25.578283c -2.46  -3.84    +0.0000           9
iter: 195 17:50:00   -25.578669c -5.11  -3.81    +0.0000           8
iter: 196 17:50:12   -25.578670c -5.28  -4.47c   +0.0000           1
iter: 197 17:52:06   -25.578351c -2.33  -3.86    +0.0000          10
iter: 198 17:54:00   -25.578669c -5.17  -4.16c   +0.0000          10
iter: 199 17:54:12   -25.578670c -5.29  -4.52c   +0.0000           1
iter: 200 17:55:43   -25.578265c -2.46  -3.26    +0.0000           8
iter: 201 17:57:15   -25.578669c -5.05  -3.64    +0.0000           8
iter: 202 17:57:26   -25.578671c -5.18  -4.41c   +0.0000           1
iter: 203 17:59:55   -25.571893  -1.40  -3.31    +0.0000          13
iter: 204 18:01:38   -25.578668  -4.60  -3.30    +0.0000           9
iter: 205 18:02:47   -25.578670  -4.72  -3.12    +0.0000           6
iter: 206 18:02:58   -25.578671c -4.78  -4.62c   +0.0000           1
iter: 207 18:04:53   -25.574906c -1.57  -3.53    +0.0000          10
iter: 208 18:06:47   -25.578666c -4.14  -3.81    +0.0000          10
iter: 209 18:08:19   -25.578665c -4.12  -4.89c   +0.0000           8
iter: 210 18:09:05   -25.578671c -4.54  -3.83    +0.0000           4
iter: 211 18:10:26   -25.578659c -3.72  -4.10c   +0.0000           7
iter: 212 18:11:12   -25.578669c -4.81  -3.06    +0.0000           4
iter: 213 18:11:23   -25.578672c -4.89  -4.41c   +0.0000           1
iter: 214 18:13:29   -25.553521  -1.01  -4.06c   +0.0000          11
iter: 215 18:15:23   -25.578650  -3.60  -3.96    +0.0000          10
iter: 216 18:17:06   -25.578529  -2.53  -3.98    +0.0000           9
iter: 217 18:18:37   -25.578669c -4.89  -3.66    +0.0000           8
iter: 218 18:18:48   -25.578670c -4.96  -4.60c   +0.0000           1
iter: 219 18:20:31   -25.560629  -1.23  -3.94    +0.0000           9
iter: 220 18:22:48   -25.578655  -3.65  -3.28    +0.0000          12
iter: 221 18:24:20   -25.578496  -2.72  -3.28    +0.0000           8
iter: 222 18:25:40   -25.578669c -4.97  -3.77    +0.0000           7
iter: 223 18:25:51   -25.578670c -5.09  -4.57c   +0.0000           1
iter: 224 18:27:23   -25.576605c -1.70  -3.04    +0.0000           8
iter: 225 18:29:29   -25.578668c -4.51  -3.54    +0.0000          11
iter: 226 18:30:15   -25.578670c -5.03  -3.29    +0.0000           4
iter: 227 18:30:26   -25.578670c -5.13  -4.69c   +0.0000           1
iter: 228 18:32:32   -25.574808c -1.63  -4.51c   +0.0000          11
iter: 229 18:34:27   -25.578668c -4.58  -3.67    +0.0000          10
iter: 230 18:35:12   -25.578669c -4.72  -3.92    +0.0000           4
iter: 231 18:35:35   -25.578670c -5.09  -3.97    +0.0000           2
iter: 232 18:36:21   -25.578662c -4.05  -4.27c   +0.0000           4
iter: 233 18:37:07   -25.578669c -5.16  -3.84    +0.0000           4
iter: 234 18:37:18   -25.578670c -5.39  -4.56c   +0.0000           1
iter: 235 18:38:38   -25.578657c -3.73  -2.99    +0.0000           7
iter: 236 18:39:58   -25.578669c -5.36  -3.82    +0.0000           7
iter: 237 18:40:10   -25.578670c -5.55  -4.78c   +0.0000           1
iter: 238 18:41:30   -25.578642c -3.54  -3.17    +0.0000           7
iter: 239 18:42:38   -25.578670c -5.50  -3.40    +0.0000           6
iter: 240 18:42:50   -25.578670c -5.74  -4.77c   +0.0000           1
iter: 241 18:44:10   -25.578629c -3.35  -2.91    +0.0000           7
iter: 242 18:45:30   -25.578670c -5.53  -3.61    +0.0000           7
iter: 243 18:45:41   -25.578670c -5.64  -4.74c   +0.0000           1
iter: 244 18:47:24   -25.578519c -2.72  -4.24c   +0.0000           9
iter: 245 18:48:56   -25.578670c -5.35  -4.09c   +0.0000           8
iter: 246 18:49:19   -25.578670c -5.54  -4.47c   +0.0000           2
iter: 247 18:50:39   -25.578640c -3.45  -3.16    +0.0000           7
iter: 248 18:51:59   -25.578669c -5.33  -3.77    +0.0000           7
iter: 249 18:52:10   -25.578670c -5.43  -4.66c   +0.0000           1
iter: 250 18:54:05   -25.575152c -1.57  -3.42    +0.0000          10
iter: 251 18:56:11   -25.578669c -4.88  -4.11c   +0.0000          11
iter: 252 18:56:56   -25.578670c -5.11  -3.65    +0.0000           4
iter: 253 18:57:42   -25.578669c -4.81  -3.74    +0.0000           4
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iter: 255 18:59:25   -25.578596c -2.85  -4.55c   +0.0000           8
iter: 256 19:00:45   -25.578669c -5.37  -2.69    +0.0000           7
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iter: 258 19:02:17   -25.578617c -3.05  -2.95    +0.0000           7
iter: 259 19:03:36   -25.578670c -5.75  -4.11c   +0.0000           7
iter: 260 19:03:48   -25.578670c -5.94  -5.47c   +0.0000           1
iter: 261 19:04:45   -25.578653c -3.55  -4.43c   +0.0000           5
iter: 262 19:05:31   -25.578670c -5.27  -3.37    +0.0000           4
iter: 263 19:05:42   -25.578671c -5.26  -4.70c   +0.0000           1
iter: 264 19:07:14   -25.578354c -2.22  -4.04c   +0.0000           8
iter: 265 19:08:45   -25.578669c -4.74  -4.79c   +0.0000           8
iter: 266 19:08:56   -25.578670c -4.85  -4.50c   +0.0000           1
iter: 267 19:10:39   -25.577057c -1.86  -3.95    +0.0000           9
iter: 268 19:12:11   -25.578668c -4.45  -3.40    +0.0000           8
iter: 269 19:13:31   -25.578669c -4.72  -4.23c   +0.0000           7
iter: 270 19:13:42   -25.578671c -4.79  -4.49c   +0.0000           1
iter: 271 19:15:26   -25.575527c -1.70  -4.70c   +0.0000           9
iter: 272 19:17:09   -25.578665c -4.18  -4.16c   +0.0000           9
iter: 273 19:18:17   -25.578664c -4.09  -3.81    +0.0000           6
iter: 274 19:19:03   -25.578672c -4.53  -3.35    +0.0000           4
iter: 275 19:20:23   -25.578657c -3.72  -4.54c   +0.0000           7
iter: 276 19:21:09   -25.578670c -4.31  -3.36    +0.0000           4
iter: 277 19:22:28   -25.578664c -4.07  -4.10c   +0.0000           7
iter: 278 19:23:14   -25.578670c -4.83  -3.25    +0.0000           4
iter: 279 19:24:00   -25.578670c -4.94  -3.45    +0.0000           4
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iter: 282 19:26:28   -25.578068c -1.94  -3.01    +0.0000           8
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iter: 559 00:46:31   -25.578654c -3.62  -4.31c   +0.0000          10
iter: 560 00:47:50   -25.578668c -4.57  -3.56    +0.0000           7
iter: 561 00:48:01   -25.578671c -4.66  -4.43c   +0.0000           1
iter: 562 00:49:44   -25.578469c -2.66  -4.04c   +0.0000           9
iter: 563 00:51:04   -25.578668c -4.47  -3.62    +0.0000           7
iter: 564 00:52:24   -25.578669c -5.03  -4.31c   +0.0000           7
iter: 565 00:52:35   -25.578670c -5.15  -4.81c   +0.0000           1
iter: 566 00:54:06   -25.578583c -3.02  -4.10c   +0.0000           8
iter: 567 00:55:26   -25.578669c -5.10  -4.22c   +0.0000           7
iter: 568 00:55:37   -25.578670c -5.21  -4.65c   +0.0000           1
iter: 569 00:56:57   -25.578473c -2.42  -3.69    +0.0000           7
iter: 570 00:58:17   -25.578669c -5.08  -4.34c   +0.0000           7
iter: 571 00:58:28   -25.578670c -5.15  -4.81c   +0.0000           1
iter: 572 01:00:10   -25.578489c -2.73  -4.06c   +0.0000           9
iter: 573 01:01:30   -25.578669c -4.95  -3.65    +0.0000           7
iter: 574 01:01:41   -25.578671c -5.06  -4.46c   +0.0000           1
iter: 575 01:03:12   -25.576927c -1.68  -3.79    +0.0000           8
iter: 576 01:05:18   -25.578668c -4.61  -3.28    +0.0000          11
iter: 577 01:05:40   -25.578671c -4.74  -4.44c   +0.0000           2
iter: 578 01:07:34   -25.578285c -2.44  -4.11c   +0.0000          10
iter: 579 01:09:05   -25.578667c -4.47  -4.36c   +0.0000           8
iter: 580 01:10:13   -25.578669c -5.32  -3.70    +0.0000           6
iter: 581 01:10:25   -25.578670c -5.40  -4.70c   +0.0000           1
iter: 582 01:12:41   -25.528830  -0.75  -4.57c   +0.0000          12
iter: 583 01:14:23   -25.568537  -1.36  -4.34c   +0.0000           9
iter: 584 01:16:51   -25.555077  -1.23  -4.58c   +0.0000          13
iter: 585 01:18:56   -25.578134  -2.58  -4.19c   +0.0000          11
iter: 586 01:20:26   -25.578471  -2.87  -4.64c   +0.0000           8
iter: 587 01:21:46   -25.578612c -3.52  -3.63    +0.0000           7
iter: 588 01:23:05   -25.578651c -4.15  -4.29c   +0.0000           7
iter: 589 01:23:28   -25.578666c -4.76  -4.52c   +0.0000           2
iter: 590 01:24:13   -25.578669c -5.03  -3.93    +0.0000           4
iter: 591 01:24:59   -25.578669c -4.95  -4.07c   +0.0000           4
iter: 592 01:25:11   -25.578670c -5.20  -4.61c   +0.0000           1
iter: 593 01:25:56   -25.578657c -3.89  -3.92    +0.0000           4
iter: 594 01:26:42   -25.578670c -5.29  -4.09c   +0.0000           4
iter: 595 01:26:53   -25.578670c -5.55  -4.57c   +0.0000           1
iter: 596 01:28:13   -25.578658c -4.00  -4.07c   +0.0000           7
iter: 597 01:28:58   -25.578670c -4.76  -4.27c   +0.0000           4
iter: 598 01:29:44   -25.578666c -4.40  -3.51    +0.0000           4
iter: 599 01:30:29   -25.578670c -5.29  -3.44    +0.0000           4
iter: 600 01:30:41   -25.578670c -5.56  -4.79c   +0.0000           1
iter: 601 01:32:00   -25.578659c -3.97  -2.18    +0.0000           7
iter: 602 01:32:46   -25.578670c -4.81  -3.37    +0.0000           4
iter: 603 01:33:43   -25.578667c -4.54  -3.94    +0.0000           5
iter: 604 01:33:54   -25.578671c -4.68  -4.48c   +0.0000           1
iter: 605 01:35:14   -25.578569c -3.10  -3.70    +0.0000           7
iter: 606 01:36:33   -25.578669c -5.03  -3.87    +0.0000           7
iter: 607 01:36:45   -25.578671c -5.23  -4.49c   +0.0000           1
iter: 608 01:38:04   -25.578615c -3.31  -4.06c   +0.0000           7
iter: 609 01:39:35   -25.578669c -5.20  -4.07c   +0.0000           8
iter: 610 01:39:47   -25.578670c -5.36  -4.61c   +0.0000           1
iter: 611 01:41:18   -25.578614c -3.35  -4.47c   +0.0000           8
iter: 612 01:42:26   -25.578669c -5.29  -3.40    +0.0000           6
iter: 613 01:42:37   -25.578670c -5.44  -4.57c   +0.0000           1
iter: 614 01:43:57   -25.578602c -3.20  -4.05c   +0.0000           7
iter: 615 01:45:05   -25.578669c -5.14  -3.39    +0.0000           6
iter: 616 01:45:16   -25.578670c -5.27  -4.56c   +0.0000           1
iter: 617 01:46:36   -25.578526c -2.95  -3.51    +0.0000           7
iter: 618 01:47:55   -25.578669c -5.14  -3.78    +0.0000           7
iter: 619 01:48:06   -25.578671c -5.27  -4.45c   +0.0000           1
iter: 620 01:49:26   -25.578233c -2.37  -3.53    +0.0000           7
iter: 621 01:50:45   -25.578669c -5.25  -3.25    +0.0000           7
iter: 622 01:50:57   -25.578670c -5.37  -4.60c   +0.0000           1
iter: 623 01:52:28   -25.578075c -2.37  -2.78    +0.0000           8
iter: 624 01:53:47   -25.578669c -5.23  -3.95    +0.0000           7
iter: 625 01:53:59   -25.578670c -5.42  -4.48c   +0.0000           1
iter: 626 01:55:18   -25.578313c -2.43  -3.36    +0.0000           7
iter: 627 01:56:38   -25.578669c -5.24  -2.64    +0.0000           7
iter: 628 01:56:49   -25.578670c -5.39  -4.56c   +0.0000           1
iter: 629 01:58:20   -25.578093c -2.35  -3.95    +0.0000           8
iter: 630 01:59:39   -25.578669c -5.17  -3.22    +0.0000           7
iter: 631 01:59:51   -25.578671c -5.36  -4.38c   +0.0000           1
iter: 632 02:01:22   -25.575279c -1.63  -3.36    +0.0000           8
iter: 633 02:03:15   -25.578668c -4.87  -3.60    +0.0000          10
iter: 634 02:04:01   -25.578670c -5.79  -3.67    +0.0000           4
iter: 635 02:04:12   -25.578670c -6.07c -5.19c   +0.0000           1

Occupied states converged after 3138 e/g evaluations
Unoccupied states are not converged.

Converged after 635 iterations.

Dipole moment: (-0.001843, 0.000106, -0.000007) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.159416)
   1 C  ( 0.000000,  0.000000, -0.159406)
   2 H  ( 0.000000,  0.000000,  0.006168)
   3 H  ( 0.000000,  0.000000,  0.006168)
   4 H  ( 0.000000,  0.000000,  0.006167)
   5 H  ( 0.000000,  0.000000,  0.006167)

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

Kinetic:        +28.850640
Potential:      -29.853945
External:        +0.000000
XC:             -24.600035
Entropy (-ST):   +0.000000
Local:           +0.024671
SIC:             +0.000000
--------------------------
Free energy:    -25.578670
Extrapolated:   -25.578670

Spin contamination: 0.990554 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -24.37259    1.00000    -25.56826    1.00000
    1    -18.97476    1.00000    -19.56765    1.00000
    2    -16.36516    1.00000    -16.51600    1.00000
    3    -15.18259    1.00000    -15.39477    1.00000
    4    -12.97802    1.00000    -13.05832    1.00000
    5     -9.93381    0.00000    -12.92950    1.00000
    6     -3.72023    0.00000     -5.52530    0.00000
    7     -1.69223    0.00000     -1.25147    0.00000
    8     -1.30873    1.00000     -0.51306    0.00000
    9     -0.85148    0.00000     -0.50125    0.00000
   10     -0.84156    0.00000     -0.16613    0.00000
   11      0.01954    0.00000      0.04566    0.00000
   12      0.23610    0.00000      0.26786    0.00000
   13      0.35095    0.00000      0.38399    0.00000
   14      0.36617    0.00000      0.39693    0.00000
   15      0.39679    0.00000      0.45121    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.050     2.050   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 6.926     0.113   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.067     0.067   0.0% |
 Communicate:                                0.172     0.172   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.004     0.004   0.0% |
 XC 3D grid:                                 6.568     6.568   0.0% |
PWDescriptor:                                0.440     0.440   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               47764.894     0.590   0.0% |
 Apply H:                                    1.707     1.706   0.0% |
  HMM T:                                     0.001     0.001   0.0% |
 Density:                                    2.470     0.000   0.0% |
  Atomic density matrices:                   0.011     0.011   0.0% |
  Mix:                                       2.124     2.124   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.335     0.335   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               47749.535     7.613   0.0% |
  Get Search Direction:                     21.152    21.152   0.0% |
  Inner loop:                            47716.541    30.698   0.1% |
   Energy and gradients:                  7123.482     1.893   0.0% |
    Unitary gradients:                       7.727     7.727   0.0% |
    e/g grid calculations:                7113.862    21.306   0.0% |
     Apply H:                             7092.556  7089.974  14.8% |-----|
      HMM T:                                 2.582     2.582   0.0% |
   Unitary matrix:                           1.198     1.198   0.0% |
   Update Kohn-Sham energy:              40561.163    10.399   0.0% |
    Density:                             10397.159     0.092   0.0% |
     Atomic density matrices:               41.608    41.608   0.1% |
     Mix:                                 8948.647  8948.647  18.7% |------|
     Multipole moments:                      0.888     0.888   0.0% |
     Pseudo density:                      1405.925  1405.860   2.9% ||
      Symmetrize density:                    0.065     0.065   0.0% |
    Hamiltonian:                         30153.605   513.670   1.1% |
     Atomic:                                 0.844     0.830   0.0% |
      XC Correction:                         0.015     0.015   0.0% |
     Calculate atomic Hamiltonians:        283.467   283.467   0.6% |
     Communicate:                          253.638   253.638   0.5% |
     New Kinetic Energy:                     2.958     2.958   0.0% |
     Poisson:                               12.416    12.416   0.0% |
     XC 3D grid:                         29086.612 29086.612  60.9% |-----------------------|
  Orthonormalize:                            4.228     0.142   0.0% |
   calc_s_matrix:                            0.517     0.517   0.0% |
   inverse-cholesky:                         0.340     0.340   0.0% |
   projections:                              2.773     2.773   0.0% |
   rotate_psi_s:                             0.456     0.456   0.0% |
 Hamiltonian:                                7.156     0.124   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.067     0.067   0.0% |
  Communicate:                               0.060     0.060   0.0% |
  New Kinetic Energy:                        0.001     0.001   0.0% |
  Poisson:                                   0.003     0.003   0.0% |
  XC 3D grid:                                6.901     6.901   0.0% |
 Orthonormalize:                             0.008     0.000   0.0% |
  Orthonormalize:                            0.008     0.000   0.0% |
   calc_s_matrix:                            0.001     0.001   0.0% |
   inverse-cholesky:                         0.003     0.003   0.0% |
   projections:                              0.003     0.003   0.0% |
   rotate_psi_s:                             0.001     0.001   0.0% |
 Subspace diag:                              3.426     0.000   0.0% |
  calc_h_matrix:                             3.422     0.002   0.0% |
   Apply H:                                  3.419     3.418   0.0% |
    HMM T:                                   0.001     0.001   0.0% |
  diagonalize:                               0.002     0.002   0.0% |
  rotate_psi:                                0.001     0.001   0.0% |
 projections:                                0.003     0.003   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       8.908     8.908   0.0% |
-------------------------------------------------------------------
Total:                                             47783.218 100.0%

Memory usage: 2.10 GiB
Date: Mon Oct 23 02:04:24 2023
