KPOINTS OPT NKBATCH: Difference between revisions
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Revision as of 09:07, 25 May 2022
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