KPOINTS OPT NKBATCH: Difference between revisions

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{{sc|LKPOINTS_OPT|Examples|Examples that use this tag}}
{{sc|LKPOINTS_OPT|Examples|Examples that use this tag}}
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[[The_VASP_Manual|Contents]]


[[Category:VASP]][[Category:INCAR tag]]
[[Category:VASP]][[Category:INCAR tag]][[Category:Memory]]

Latest revision as of 08:33, 20 October 2023

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