KPUSE: Difference between revisions

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{{TAG|LSEPB}},
{{TAG|LSEPB}},
{{TAG|LSEPK}},
{{TAG|LSEPK}},
<!--{{TAG|LPARDH5}},-->
{{FILE|PARCHG}},
{{FILE|PARCHG}},
{{FILE|vaspout.h5}},
[[Band-decomposed charge densities]]
[[Band-decomposed charge densities]]


{{sc|IBAND|Examples|Examples that use this tag}}
{{sc|KPUSE|Examples|Examples that use this tag}}
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<!--[[Category:INCAR tag]][[Category:Charge density]]
[[Category:INCAR tag]][[Category:Charge density]]

Latest revision as of 11:50, 14 June 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, vaspout.h5, Band-decomposed charge densities

Examples that use this tag