KPOINTS_OPT_NKBATCH

From VASP Wiki
Revision as of 08:33, 20 October 2023 by Ftran (talk | contribs)
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)

KPOINTS_OPT_NKBATCH = [integer]

Default: KPOINTS_OPT_NKBATCH = Number of k-points in the irreducible Brillouin zone of the self-consistent calculation. 

Description: KPOINTS_OPT_NKBATCH determines the size of the batch of k-points for the KPOINTS_OPT driver.


When the KPOINTS_OPT is present an additional non-self-consistent calculation is performed after self-consistency is reached. This one-shot calculation is done in batches of N k-points to reduce memory usage. Increasing the size of the batch leads to faster calculation times but higher memory usage in the non-self-consistent calculation.

Related tags and articles

LKPOINTS_OPT, KPOINTS_OPT, PROCAR_OPT

Examples that use this tag