IFC_LR

From VASP Wiki
Revision as of 09:42, 18 October 2024 by Mani (talk | contribs) (Create page)
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
   Warning: This page is under construction!
   
   This page contains information about the upcoming VASP 6.5.0 release.
   Content on this page is subject to change and may be missing important information.

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.