ENCUTLR: Difference between revisions
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{{TAGDEF|ENCUTLR|[real]| 50 eV}} | {{TAGDEF|ENCUTLR|[real]| 50 eV}} | ||
Description: | Description: Reciprocal space cutoff for the treatment of the long-range contribution. | ||
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Similar to the [[Phonons:_Theory#Long-range_interatomic_force_constants_(LO-TO_splitting)|treatment of the long-range part of the force-constants]], the potential and the PAW strengths also require a special treatment{{cite|engel:prb:2022}} in polar materials. | |||
The correction scheme involves an Ewald summation over reciprocal lattice vectors that converges rapidly in reciprocal space. | |||
{{TAG|ENCUTLR}} controls the number of G-vectors included in the Ewald sum in the same way as {{TAG|ENCUT}} controls the number of G-vectors (plane-wave components) of the electronic Kohn-Sham orbitals. | |||
==Related tags and articles== | |||
{{TAG|IFC_LR}}, | |||
{{TAG|ELPH_LR}}, | |||
{{TAG|PHON_G_CUTOFF}} | |||
[[Category:INCAR tag]][[Category:Electron-phonon_interactions]] | |||
== References == | == References == | ||
<references/> | <references/> | ||
Revision as of 13:53, 19 December 2024
ENCUTLR = [real]
Default: ENCUTLR = 50 eV
Description: Reciprocal space cutoff for the treatment of the long-range contribution.
Similar to the treatment of the long-range part of the force-constants, the potential and the PAW strengths also require a special treatment[1] in polar materials. The correction scheme involves an Ewald summation over reciprocal lattice vectors that converges rapidly in reciprocal space. ENCUTLR controls the number of G-vectors included in the Ewald sum in the same way as ENCUT controls the number of G-vectors (plane-wave components) of the electronic Kohn-Sham orbitals.
Related tags and articles
IFC_LR, ELPH_LR, PHON_G_CUTOFF