IFC LR: Difference between revisions
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Revision as of 09:42, 18 October 2024
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. |