IFC_LR

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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.

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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.