
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  26.7.0
 |___|_|             

User:   root@login01
Date:   Wed Oct 28 00:18:15 2026
Arch:   x86_64
Pid:    839250
CWD:    /public/.ys-full-function-20261027/wave24-gpaw/response-berry-wannier
units:  Angstrom and eV
cores:  1
OpenMP: True

Versions:
  Python: 3.11.16
  ASE:    3.29.0
  Numpy:  2.3.5
  Scipy:  1.16.3
  Libxc:  7.0.0

Paths:
  gpaw:  /public/toolkit/miniconda3/envs/gpaw-26.7.0-8173m/lib/python3.11/site-packages/gpaw
  _gpaw: /public/toolkit/miniconda3/envs/gpaw-26.7.0-8173m/lib/python3.11/site-packages/
        _gpaw.cpython-311-x86_64-linux-gnu.so
  ase:   /public/toolkit/miniconda3/envs/gpaw-26.7.0-8173m/lib/python3.11/site-packages/ase
  numpy: /public/toolkit/miniconda3/envs/gpaw-26.7.0-8173m/lib/python3.11/site-packages/numpy
  scipy: /public/toolkit/miniconda3/envs/gpaw-26.7.0-8173m/lib/python3.11/site-packages/scipy

Git-hashes:

OMP_NUM_THREADS: 1

Reading from state.gpw
Read dipole, energy, free_energy, magmom, magmoms, non_collinear_magmom, non_collinear_magmoms
Reading input parameters:
  convergence: {bands: occupied,
                density: 1e-05,
                eigenstates: 1e-08,
                energy: 1e-06}
  kpts: {gamma: True,
         size: [2, 2, 2]}
  mode: {ecut: 250.0,
         name: pw}
  nbands: 12
  occupations: {fixmagmom: False,
                name: fermi-dirac,
                width: 0.01}
  symmetry: {do_not_symmetrize_the_density: None,
             point_group: False,
             symmorphic: True,
             time_reversal: False,
             tolerance: 1e-07}
  xc: {name: PBE}

Initialize ...

species:
  Si:
    name:    Silicon
    id:      ee77bee481871cc2cb65ac61239ccafa
    Z:       14.0
    valence: 4
    core:    10
    charge:  0.0  # [|e|]
    file:    /public/software/gpaw/datasets/26.8.0/Si.PBE.gz
    compensation charges:
      type: gauss
      rc: 0.33  # [Å]
      lmax: 2
    cutoffs:
      filter: 1.86  # [Å]
      core: 2.06  # [Å]
    projectors
    | kind |    occ | energy [eV] | rcut [Å] |
    |------|--------|-------------|----------|
    |   3s |  2.000 |     -10.812 |    1.058 |
    |   3p |  2.000 |      -4.081 |    1.058 |
    |    s |        |      16.399 |    1.058 |
    |    p |        |      23.130 |    1.058 |
    |    d |        |       0.000 |    1.058 |
  
    Using partial waves for Si as LCAO basis

Reference energy: -15772.688500  # eV

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 1e-06 eV / valence electron
 Maximum integral of absolute [dens]ity change: 1e-05 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 1e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (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)

8 k-points: 2 x 2 x 2 Monkhorst-Pack grid + [1/4,1/4,1/4]
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/8
   1:     0.00000000    0.00000000    0.50000000          1/8
   2:     0.00000000    0.50000000    0.00000000          1/8
   3:     0.00000000    0.50000000    0.50000000          1/8
   4:     0.50000000    0.00000000    0.00000000          1/8
   5:     0.50000000    0.00000000    0.50000000          1/8
   6:     0.50000000    0.50000000    0.00000000          1/8
   7:     0.50000000    0.50000000    0.50000000          1/8

Wave functions: Plane wave expansion
  Cutoff energy: 250.000 eV
  Number of coefficients (min, max): 339, 368
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac:
  width: 0.0100  # eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 15*15*15 grid
  Fine grid: 30*30*30 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: msr1
  Linear mixing parameter: 0.05
  old densities: 10
  Width of damping distribution: 1.1
  Damping of long wavelength oscillations: 20 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 30*30*30 grid
  Using the PBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 133.75 MiB
  Calculator: 3.19 MiB
    Density: 1.56 MiB
      Arrays: 0.67 MiB
      Localized functions: 0.38 MiB
      Mixer: 0.51 MiB
    Hamiltonian: 0.45 MiB
      Arrays: 0.44 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 1.18 MiB
      Arrays psit_nG: 0.54 MiB
      Eigensolver: 0.12 MiB
      Projections: 0.04 MiB
      Projectors: 0.31 MiB
      PW-descriptor: 0.17 MiB

Total number of cores used: 1

Number of atoms: 2
Number of atomic orbitals: 8
Number of bands in calculation: 12
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Timing:           incl.     excl.
----------------------------------------
PWDescriptor:     0.004     0.004   0.1% |
Redistribute:     0.000     0.000   0.0% |
Set symmetry:     0.000     0.000   0.0% |
Other:            2.982     2.982  99.9% |---------------------------------------|
----------------------------------------
Total:                      2.986 100.0%

Date: Wed Oct 28 00:18:17 2026
