IFC_LR

IFC_LR = [integer]
Default: IFC_LR = 1

Description: Controls the treatment of the long-range part of the interatomic force constants during electron-phonon calculations.

This tag controls the treatment of the long-range electrostatic contributions to the interatomic force constants (IFC) arising in polar dielectric materials. IFC_LR = 1 has the same effect as LPHON_POLAR = True but is used in the context of electron-phonon interactions.

Mind: In this case, the required Born effective charges and dielectric tensor are read from the phelel_params.hdf5 file.

Modes

IFC_LR ≤ 0: No long-range correction scheme is applied to the IFC matrix. This is most likely very inaccurate for semiconductors and insulators with non-vanishing Born effective charge.
IFC_LR = 1: Dipole corrections are applied to the IFC matrix.