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inteqp code input keywords (inteqp.inp)

Required keywords

Optional keywords

Keyword documentation

K-point interpolation scheme

delaunay_interpolation

The interpolation algorithm is based on the Delaunay tessellation of the k-points. This guarantees that the interpolant is a continuous function, and that we are always interpolating, and never extrapolating. (default)

greedy_interpolation

You can also use the previous interpolation method, which might give interpolants that are not continuous.

K-point interpolation transformation

kpt_interpolation_linear

Do a linear interpolation of the quasiparticle corrections over k. The band structure may acquire a spurious linear dispersion around band extrema instead of being parabolic. However, band structures will appear smoother when interpolated from a coarse k-point sampling.

kpt_interpolation_exp_transform

Transform the quasiparticle corrections to an exponential form which preserves the quadratic dispersion around band extrema. This preserves the correct parabolic dispersion near the VBM/CBM, which the band structure appears wiggly when interpolated from a coarse k-point sampling. (default)

Misc. parameters

number_val_bands_fine [integer]

Number of occupied bands on fine (interpolated) k-point grid, WFNq_fi.

number_val_bands_coarse [integer]

Number of occupied bands on coarse (input) k-point grid, WFN_co.

number_cond_bands_fine [integer]

Number of unoccupied bands on fine (interpolated) k-point grid, WFN_fi.

number_cond_bands_coarse [integer]

Number of unoccupied bands on coarse (input) k-point grid, WFN_co.

Symmetry specification

no_symmetries_coarse_grid

use_symmetries_coarse_grid

no_symmetries_fine_grid

use_symmetries_fine_grid

avgpot [float]

The average potential on the faces of the unit cell in the non-periodic directions for the bands in WFN_inner This is used to correct for the vacuum level The default is zero, avgpot is in eV