IFC LR: Difference between revisions
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This tag controls the treatment of the [[Phonons:_Theory#Long-range_interatomic_force_constants_.28LO-TO_splitting.29|long-range electrostatic contributions to the interatomic force constants (IFC)]] arising in polar dielectric materials. | This tag controls the treatment of the [[Phonons:_Theory#Long-range_interatomic_force_constants_.28LO-TO_splitting.29|long-range electrostatic contributions to the interatomic force constants (IFC)]] arising in polar dielectric materials. | ||
{{ | {{TAG|IFC_LR|1}} has the same effect as {{TAG|LPHON_POLAR|True}} but is used in the context of electron-phonon interactions. | ||
{{NB|mind|In this case, the required Born effective charges and dielectric tensor are read from the {{FILE|phelel_params.hdf5}} file.}} | {{NB|mind|In this case, the required Born effective charges and dielectric tensor are read from the {{FILE|phelel_params.hdf5}} file.}} | ||
== Modes == | == Modes == | ||
;{{ | ;{{TAG|IFC_LR|0|op=≤}} | ||
: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. | :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. | ||
;{{ | ;{{TAG|IFC_LR|1}} | ||
:Dipole corrections are applied to the IFC matrix. | :Dipole corrections are applied to the IFC matrix. | ||
Latest revision as of 08:08, 24 October 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.