ENCUTLR: Difference between revisions
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==Related tags and articles== | ==Related tags and articles== | ||
{{TAG|IFC_LR}} | * {{TAG|IFC_LR}} | ||
{{TAG|ELPH_LR}} | * {{TAG|ELPH_LR}} | ||
{{TAG|PHON_G_CUTOFF}} | * {{TAG|PHON_G_CUTOFF}} | ||
[[Category:INCAR tag]][[Category:Electron-phonon_interactions]] | [[Category:INCAR tag]][[Category:Electron-phonon_interactions]] | ||
Latest revision as of 14:46, 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.