KPUSE: Difference between revisions
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Revision as of 07:47, 26 February 2024
KPUSE = [integer array]
Default: KPUSE = not set
Description: KPUSE sets a list of k points that contribute to calculating the partial charge density.
IBAND selects a subset of k' points for which the partial charge density is calculated when LPARD = .TRUE.. Partial charge densities are written to the PARCHG file, or one of its variants, depending on the setting of LSEPB and LSEPK.
| Mind: All k point weights will be internally reset to 1 if KPUSE is specified. Thus results are usually only correct if the groundstate calculation and the partial charge post-processing is performed with ISYM = -1. |
E.g. if KPUSE = 1 4 7
the charge density will be calculated for the three k points 1, 4, and 7.
Related tags and articles
LPARD, NBMOD, EINT, IBAND, LSEPB, LSEPK, PARCHG, Band-decomposed charge densities