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

User:   aes38@compute-56
Date:   Sun Oct 22 12:47:59 2023
Arch:   x86_64
Pid:    2034730
CWD:    /users/home/aes38/Rydberg/new/ethylene/SCAN/ninthext
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/ninthext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {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-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

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

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

Wave functions: 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: 1213.22 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: 1213.22 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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 C     10.000000   10.923542   11.892732    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.923542   10.563732    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.847084   12.456465    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   12.456465    ( 0.0000,  0.0000,  0.0000)
   4 H     10.000000   11.847084   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   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 12:49:31   -24.859338  -1.09  -4.93c   -0.0000           3
iter:   2 12:50:07   -24.867758  -1.74  -4.84c   +0.0000           3
iter:   3 12:50:31   -24.868234  -1.81  -4.22c   +0.0000           2
iter:   4 12:50:56   -24.869365c -2.18  -4.27c   -0.0000           2
iter:   5 12:51:31   -24.869974c -2.43  -4.21c   -0.0000           3
iter:   6 12:52:07   -24.870260c -3.11  -3.96    -0.0000           3
iter:   7 12:52:43   -24.870293c -2.85  -3.76    +0.0000           3
iter:   8 12:53:29   -24.862302  -0.91  -4.65c   +0.0000           4
iter:   9 12:54:05   -24.867955  -1.58  -2.92    +0.0000           3
iter:  10 12:55:03   -24.838875  -0.46  -5.10c   -0.0000           5
iter:  11 12:55:50   -24.869571  -1.92  -4.15c   -0.0000           4
iter:  12 12:56:13   -24.870204  -2.90  -5.27c   -0.0000           2
iter:  13 12:56:37   -24.870279c -3.12  -4.19c   -0.0000           2
iter:  14 12:57:12   -24.870322c -3.28  -4.21c   -0.0000           3
iter:  15 12:57:47   -24.870315c -3.32  -4.05c   -0.0000           3
iter:  16 12:58:23   -24.866505c -1.46  -3.03    -0.0000           3
iter:  17 12:58:59   -24.867215c -1.63  -3.61    +0.0000           3
iter:  18 13:00:10   -24.473454  +0.63  -3.51    -0.0000           6
iter:  19 13:01:09   -24.869721  -2.15  -3.49    +0.0000           5
iter:  20 13:02:08   -24.634462  +0.43  -3.25    -0.0000           5
iter:  21 13:02:55   -24.633180  +0.42  -3.80    -0.0000           4
iter:  22 13:03:53   -24.215651  +0.49  -3.89    -0.0000           5
iter:  23 13:05:04   -24.676360  +0.28  -4.91c   -0.0000           6
iter:  24 13:06:14   -24.514184  +0.61  -3.65    -0.0000           6
iter:  25 13:07:13   -23.822836  +0.94  -5.15c   -0.0000           5
iter:  26 13:08:24   -24.272417  +0.79  -4.69c   -0.0000           6
iter:  27 13:09:35   -24.134171  +0.86  -4.07c   -0.0000           6
iter:  28 13:10:46   -24.182417  +0.80  -5.79c   -0.0000           6
iter:  29 13:11:44   -24.312841  +0.71  -3.64    -0.0000           5
iter:  30 13:12:48   -24.854100  +0.44  -5.19c   -0.0000           6
iter:  31 13:13:52   -25.263168  +0.02  -4.82c   -0.0000           6
iter:  32 13:15:08   -25.512201  -0.63  -5.04c   -0.0000           7
iter:  33 13:15:51   -25.553640  -0.92  -4.22c   -0.0000           4
iter:  34 13:16:34   -25.571041  -1.33  -5.39c   -0.0000           4
iter:  35 13:17:17   -25.575353  -1.70  -5.23c   -0.0000           4
iter:  36 13:18:11   -25.577900  -2.36  -5.23c   -0.0000           5
iter:  37 13:19:05   -25.578361c -2.94  -5.84c   -0.0000           5
iter:  38 13:19:26   -25.578619c -3.55  -5.15c   -0.0000           2
iter:  39 13:19:58   -25.578640c -3.85  -4.86c   -0.0000           3
iter:  40 13:20:30   -25.578664c -4.71  -4.99c   -0.0000           3
iter:  41 13:20:52   -25.578665c -4.69  -5.24c   -0.0000           2
iter:  42 13:21:03   -25.578669c -5.37  -4.65c   -0.0000           1
iter:  43 13:21:14   -25.578669c -5.66  -5.03c   -0.0000           1
iter:  44 13:21:24   -25.578670c -6.20c -4.81c   -0.0000           1

Occupied states converged after 173 e/g evaluations
Unoccupied states are not converged.

Converged after 44 iterations.

Dipole moment: (-0.000013, 0.000001, 0.000000) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.159385)
   1 C  ( 0.000000,  0.000000, -0.159385)
   2 H  ( 0.000000,  0.000000,  0.006161)
   3 H  ( 0.000000,  0.000000,  0.006161)
   4 H  ( 0.000000,  0.000000,  0.006160)
   5 H  ( 0.000000,  0.000000,  0.006161)

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

Kinetic:        +28.849308
Potential:      -29.852543
External:        +0.000000
XC:             -24.600048
Entropy (-ST):   +0.000000
Local:           +0.024613
SIC:             +0.000000
--------------------------
Free energy:    -25.578670
Extrapolated:   -25.578670

Spin contamination: 0.990499 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -24.37256    1.00000    -25.56817    1.00000
    1    -18.97473    1.00000    -19.56758    1.00000
    2    -16.36512    1.00000    -16.51591    1.00000
    3    -15.18254    1.00000    -15.39470    1.00000
    4    -12.97795    1.00000    -13.05827    1.00000
    5     -9.87657    0.00000    -12.92943    1.00000
    6     -3.72020    0.00000     -5.52523    0.00000
    7     -1.68640    0.00000     -1.25286    0.00000
    8     -1.30871    1.00000     -0.51715    0.00000
    9     -0.77900    0.00000     -0.50116    0.00000
   10     -0.75907    0.00000     -0.15826    0.00000
   11      0.02084    0.00000      0.04532    0.00000
   12      0.23623    0.00000      0.26795    0.00000
   13      0.35259    0.00000      0.38389    0.00000
   14      0.36770    0.00000      0.39633    0.00000
   15      0.88797    0.00000      0.45120    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.198     2.198   0.1% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 7.910     0.122   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.068     0.068   0.0% |
 Communicate:                                0.182     0.182   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.004     0.004   0.0% |
 XC 3D grid:                                 7.534     7.534   0.4% |
PWDescriptor:                                0.459     0.459   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1996.783     0.081   0.0% |
 Apply H:                                    1.695     1.694   0.1% |
  HMM T:                                     0.001     0.001   0.0% |
 Density:                                    2.288     0.000   0.0% |
  Atomic density matrices:                   0.009     0.009   0.0% |
  Mix:                                       1.884     1.884   0.1% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.394     0.394   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                1985.971     0.531   0.0% |
  Get Search Direction:                      1.449     1.449   0.1% |
  Inner loop:                             1983.702     1.361   0.1% |
   Energy and gradients:                   292.301     0.075   0.0% |
    Unitary gradients:                       0.328     0.328   0.0% |
    e/g grid calculations:                 291.898     0.893   0.0% |
     Apply H:                              291.005   290.905  14.4% |-----|
      HMM T:                                 0.100     0.100   0.0% |
   Unitary matrix:                           0.056     0.056   0.0% |
   Update Kohn-Sham energy:               1689.985     0.442   0.0% |
    Density:                               418.733     0.004   0.0% |
     Atomic density matrices:                1.737     1.737   0.1% |
     Mix:                                  358.485   358.485  17.8% |------|
     Multipole moments:                      0.040     0.040   0.0% |
     Pseudo density:                        58.467    58.464   2.9% ||
      Symmetrize density:                    0.003     0.003   0.0% |
    Hamiltonian:                          1270.810    20.870   1.0% |
     Atomic:                                 0.039     0.039   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:         11.808    11.808   0.6% |
     Communicate:                           10.731    10.731   0.5% |
     New Kinetic Energy:                     0.119     0.119   0.0% |
     Poisson:                                0.563     0.563   0.0% |
     XC 3D grid:                          1226.680  1226.680  60.8% |-----------------------|
  Orthonormalize:                            0.289     0.010   0.0% |
   calc_s_matrix:                            0.037     0.037   0.0% |
   inverse-cholesky:                         0.022     0.022   0.0% |
   projections:                              0.182     0.182   0.0% |
   rotate_psi_s:                             0.038     0.038   0.0% |
 Hamiltonian:                                6.737     0.121   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.069     0.069   0.0% |
  Communicate:                               0.062     0.062   0.0% |
  New Kinetic Energy:                        0.001     0.001   0.0% |
  Poisson:                                   0.004     0.004   0.0% |
  XC 3D grid:                                6.480     6.480   0.3% |
 Orthonormalize:                             0.007     0.000   0.0% |
  Orthonormalize:                            0.007     0.000   0.0% |
   calc_s_matrix:                            0.001     0.001   0.0% |
   inverse-cholesky:                         0.002     0.002   0.0% |
   projections:                              0.003     0.003   0.0% |
   rotate_psi_s:                             0.001     0.001   0.0% |
 projections:                                0.004     0.004   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       9.648     9.648   0.5% |
-------------------------------------------------------------------
Total:                                              2017.001 100.0%

Memory usage: 1.85 GiB
Date: Sun Oct 22 13:21:36 2023
