IFC LR: Difference between revisions
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Description: Controls the treatment of the long-range part of the interatomic force constants during electron-phonon calculations. | Description: Controls the treatment of the long-range part of the interatomic force constants during electron-phonon calculations. | ||
{{Available|6.5.0}} | |||
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Latest revision as of 14:29, 17 January 2025
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.
| Mind: Available as of VASP 6.5.0 |
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.