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inteqp code input keywords (inteqp.inp)

Required keywords

Optional keywords

Keyword documentation

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