ENCUTLR: Difference between revisions
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Description: Reciprocal space cutoff for the treatment of the long-range contribution. | Description: Reciprocal space cutoff for the treatment of the long-range contribution. | ||
{{Available|6.5.0}} | |||
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Latest revision as of 14:29, 17 January 2025
ENCUTLR = [real]
Default: ENCUTLR = 50 eV
Description: Reciprocal space cutoff for the treatment of the long-range contribution.
| Mind: Available as of VASP 6.5.0 |
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.