ENCUTLR

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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

References