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

User:   aes38@compute-20
Date:   Sat Oct 21 22:53:52 2023
Arch:   x86_64
Pid:    300154
CWD:    /users/home/aes38/Rydberg/new/ethylene/pw/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: 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: 1219.44 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:
  convergence: {eigenstates: 1e-05}
  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: 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.)

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: 1219.44 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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
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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 22:56:02   -22.684135  +0.33  -3.97    +0.0000           8
iter:   2 22:57:21   -23.213380  +0.01  -5.59c   -0.0000          13
iter:   3 22:58:28   -23.602652  -0.46  -4.25c   +0.0000          11
iter:   4 22:59:23   -23.827686  -1.02  -4.99c   -0.0000           9
iter:   5 23:00:24   -23.916119  -1.70  -3.69    +0.0000          10
iter:   6 23:10:39   -23.916832  -1.24  -1.87    +0.0000         101
iter:   7 23:12:53   -23.913369c -1.34  -3.69    +0.0000          22
iter:   8 23:14:25   -23.925473  -1.83  -4.23c   +0.0000          15
iter:   9 23:16:02   -23.926069  -1.86  -3.49    +0.0000          16
iter:  10 23:18:52   -23.928217c -1.98  -2.24    +0.0000          28
iter:  11 23:20:17   -23.929640c -2.17  -4.05c   +0.0000          14
iter:  12 23:30:32   -23.929414c -2.30  -1.88    +0.0000         101
iter:  13 23:31:57   -23.929703c -2.15  -4.14c   +0.0000          14
iter:  14 23:33:17   -23.927697c -1.89  -3.99    +0.0000          13
iter:  15 23:43:31   -23.926383c -1.85  -1.90    +0.0000         101
iter:  16 23:44:50   -23.930340c -2.46  -3.83    +0.0000          13
iter:  17 23:46:28   -23.929292c -2.10  -4.25c   +0.0000          16
iter:  18 23:47:34   -23.930338c -2.40  -2.52    +0.0000          11
iter:  19 23:49:06   -23.929238c -2.11  -3.13    +0.0000          15
iter:  20 23:50:25   -23.930449c -2.48  -3.02    +0.0000          13
iter:  21 23:52:02   -23.929826c -2.20  -3.14    +0.0000          16
iter:  22 23:53:34   -23.930548c -2.57  -4.63c   +0.0000          15
iter:  23 23:55:11   -23.930172c -2.32  -4.03c   +0.0000          16
iter:  24 23:56:36   -23.930659c -2.78  -3.95    +0.0000          14
iter:  25 23:57:55   -23.930640c -2.61  -2.94    -0.0000          13
iter:  26 23:59:26   -23.930717c -2.92  -2.85    -0.0000          15
iter:  27 23:59:33   -23.930742c -2.93  -4.39c   -0.0000           1
iter:  28 00:00:52   -23.926464c -1.82  -3.75    +0.0000          13
iter:  29 00:02:11   -23.930680c -2.50  -4.13c   -0.0000          13
iter:  30 00:03:49   -23.928521c -2.04  -4.42c   -0.0000          16
iter:  31 00:05:21   -23.930658c -2.58  -4.07c   -0.0000          15
iter:  32 00:06:52   -23.929964c -2.19  -3.22    -0.0000          15
iter:  33 00:08:17   -23.930877c -2.76  -4.00    -0.0000          14
iter:  34 00:09:49   -23.930571c -2.49  -5.09c   -0.0000          15
iter:  35 00:11:02   -23.930952c -3.25  -3.27    -0.0000          12
iter:  36 00:12:21   -23.930976c -3.11  -3.81    -0.0000          13
iter:  37 00:13:28   -23.930984c -3.35  -3.77    -0.0000          11
iter:  38 00:13:35   -23.930996c -3.37  -4.52c   -0.0000           1
iter:  39 00:15:43   -23.929447c -2.04  -4.19c   -0.0000          21
iter:  40 00:17:08   -23.931018c -2.98  -3.85    -0.0000          14
iter:  41 00:18:15   -23.930761c -2.56  -2.48    -0.0000          11
iter:  42 00:19:35   -23.931046c -3.41  -3.93    -0.0000          13
iter:  43 00:21:00   -23.931055c -3.11  -2.83    -0.0000          14
iter:  44 00:22:26   -23.931069c -3.68  -4.22c   -0.0000          14
iter:  45 00:22:32   -23.931072c -3.69  -4.87c   -0.0000           1
iter:  46 00:24:03   -23.930135c -2.18  -4.20c   -0.0000          15
iter:  47 00:25:41   -23.931087c -3.21  -5.41c   -0.0000          16
iter:  48 00:27:12   -23.930959c -2.70  -4.36c   -0.0000          15
iter:  49 00:28:31   -23.931100c -3.70  -3.81    -0.0000          13
iter:  50 00:30:27   -23.931104c -3.41  -3.43    -0.0000          19
iter:  51 00:30:33   -23.931113c -3.41  -4.47c   -0.0000           1
iter:  52 00:31:46   -23.923266  -1.81  -3.89    -0.0000          12
iter:  53 00:33:05   -23.930525  -2.38  -3.92    -0.0000          13
iter:  54 00:43:21   -23.919971  -1.63  -2.25    -0.0000         101
iter:  55 00:44:47   -23.930265  -2.31  -4.51c   -0.0000          14
iter:  56 00:46:18   -23.927959  -2.05  -3.98    -0.0000          15
iter:  57 00:47:37   -23.930694c -2.65  -3.94    -0.0000          13
iter:  58 00:48:57   -23.929745c -2.23  -2.98    -0.0000          13
iter:  59 00:50:22   -23.931094c -3.85  -3.91    -0.0000          14
iter:  60 00:51:23   -23.931106c -4.03  -4.03c   -0.0000          10
iter:  61 00:51:29   -23.931115c -4.10  -4.46c   -0.0000           1
iter:  62 00:52:48   -23.931040c -2.96  -3.40    -0.0000          13
iter:  63 00:54:14   -23.931137c -4.49  -4.71c   -0.0000          14
iter:  64 00:54:20   -23.931142c -4.62  -4.38c   -0.0000           1
iter:  65 00:55:15   -23.931043c -3.10  -3.84    -0.0000           9
iter:  66 00:56:22   -23.931147c -5.00c -3.75    -0.0000          11
iter:  67 00:56:28   -23.931148c -5.07c -4.59c   -0.0000           1

Occupied states converged after 1205 e/g evaluations
Unoccupied states are not converged.

Converged after 67 iterations.

Dipole moment: (-0.000042, 0.000016, 0.000082) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.162712)
   1 C  ( 0.000000,  0.000000, -0.162725)
   2 H  ( 0.000000,  0.000000,  0.005011)
   3 H  ( 0.000000,  0.000000,  0.005013)
   4 H  ( 0.000000,  0.000000,  0.005012)
   5 H  ( 0.000000,  0.000000,  0.005011)

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

Kinetic:        +31.256945
Potential:      -32.241831
External:        +0.000000
XC:             -22.985037
Entropy (-ST):   +0.000000
Local:           +0.038775
SIC:             +0.000000
--------------------------
Free energy:    -23.931148
Extrapolated:   -23.931148

Spin contamination: 0.976940 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -23.52265    1.00000    -24.35088    1.00000
    1    -18.29516    1.00000    -18.70580    1.00000
    2    -15.80276    1.00000    -15.99444    1.00000
    3    -14.68976    1.00000    -14.93228    1.00000
    4    -12.57555    1.00000    -12.67288    1.00000
    5    -10.42096    0.00000    -12.41404    1.00000
    6     -4.36647    0.00000     -5.56998    0.00000
    7     -1.95470    0.00000     -0.92806    0.00000
    8     -1.37126    1.00000     -0.30903    0.00000
    9     -1.08791    0.00000     -0.25244    0.00000
   10     -1.08243    0.00000      0.02142    0.00000
   11     -0.08882    0.00000      0.26701    0.00000
   12      0.11461    0.00000      0.34258    0.00000
   13      0.23615    0.00000      0.35530    0.00000
   14      0.24210    0.00000      0.54695    0.00000
   15      0.25613    0.00000      0.68368    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.715     2.715   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 2.743     0.154   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:                                0.047     0.047   0.0% |
 Poisson:                                    0.006     0.006   0.0% |
 XC 3D grid:                                 2.417     2.417   0.0% |
PWDescriptor:                                0.602     0.602   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                7348.043     0.137   0.0% |
 Apply H:                                    0.539     0.538   0.0% |
  HMM T:                                     0.001     0.001   0.0% |
 Density:                                    2.702     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       2.263     2.263   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.439     0.439   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                7341.850     1.336   0.0% |
  Get Search Direction:                      3.489     3.489   0.0% |
  Inner loop:                             7336.439    13.617   0.2% |
   Energy and gradients:                   667.172     0.751   0.0% |
    Unitary gradients:                       2.543     2.543   0.0% |
    e/g grid calculations:                 663.878     8.396   0.1% |
     Apply H:                              655.482   653.694   8.9% |---|
      HMM T:                                 1.788     1.788   0.0% |
   Unitary matrix:                           0.426     0.426   0.0% |
   Update Kohn-Sham energy:               6655.225     5.482   0.1% |
    Density:                              3268.239     0.033   0.0% |
     Atomic density matrices:                1.069     1.069   0.0% |
     Mix:                                 2733.894  2733.894  37.1% |--------------|
     Multipole moments:                      0.837     0.837   0.0% |
     Pseudo density:                       532.406   532.376   7.2% |--|
      Symmetrize density:                    0.029     0.029   0.0% |
    Hamiltonian:                          3381.503   191.881   2.6% ||
     Atomic:                                 0.289     0.284   0.0% |
      XC Correction:                         0.005     0.005   0.0% |
     Calculate atomic Hamiltonians:        144.201   144.201   2.0% ||
     Communicate:                           56.755    56.755   0.8% |
     New Kinetic Energy:                     1.196     1.196   0.0% |
     Poisson:                                5.756     5.756   0.1% |
     XC 3D grid:                          2981.425  2981.425  40.5% |---------------|
  Orthonormalize:                            0.587     0.018   0.0% |
   calc_s_matrix:                            0.056     0.056   0.0% |
   inverse-cholesky:                         0.031     0.031   0.0% |
   projections:                              0.405     0.405   0.0% |
   rotate_psi_s:                             0.076     0.076   0.0% |
 Hamiltonian:                                2.799     0.161   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:                               0.047     0.047   0.0% |
  New Kinetic Energy:                        0.001     0.001   0.0% |
  Poisson:                                   0.006     0.006   0.0% |
  XC 3D grid:                                2.465     2.465   0.0% |
 Orthonormalize:                             0.010     0.000   0.0% |
  Orthonormalize:                            0.010     0.000   0.0% |
   calc_s_matrix:                            0.001     0.001   0.0% |
   inverse-cholesky:                         0.002     0.002   0.0% |
   projections:                              0.005     0.005   0.0% |
   rotate_psi_s:                             0.001     0.001   0.0% |
 projections:                                0.005     0.005   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       8.333     8.333   0.1% |
-------------------------------------------------------------------
Total:                                              7362.437 100.0%

Memory usage: 1.66 GiB
Date: Sun Oct 22 00:56:35 2023
