KPUSE

KPUSE = [integer array]
Default: KPUSE = not set 

Description: KPUSE sets a list of k points that contribute to calculating the partial charge density.

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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

Examples that use this tag

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