KPUSE: Difference between revisions
Created page with "{{TAGDEF|KPUSE|[integer array]|not set}} Description: {{TAG|KPUSE}} sets a list of '''k''' points that contribute to calculating the partial charge density. ---- {{TAG|IBAND}} selects a subset of ''k''' points for which the partial charge density is calculated when {{TAG|LPARD}} = .TRUE.. Partial charge densities are written to the {{FILE|PARCHG}} file, or one of its variants, depending on the setting of {{TAG|LSEPB}} and {{TAG|LSEPK}}. {{NB|mind|All '''k''' point weigh..." |
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{{TAGDEF|KPUSE|[integer array]|not set}} | {{TAGDEF|KPUSE|[integer array]|not set}} | ||
Description: {{TAG|KPUSE}} sets a list of '''k''' points that contribute to calculating the partial charge density. | Description: {{TAG|KPUSE}} sets a list of '''k''' points that contribute to calculating the [[Band-decomposed charge densities|partial charge density]]. | ||
---- | ---- | ||
{{TAG|IBAND}} selects a subset of ''k''' points for which the partial charge density is calculated when {{TAG|LPARD}} = .TRUE.. | {{TAG|IBAND}} selects a subset of ''k''' points for which the partial charge density is calculated when {{TAG|LPARD}} = .TRUE.. | ||
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{{TAG|LSEPK}}, | {{TAG|LSEPK}}, | ||
{{FILE|PARCHG}}, | {{FILE|PARCHG}}, | ||
[[Band-decomposed charge densities]] | |||
{{sc|IBAND|Examples|Examples that use this tag}} | {{sc|IBAND|Examples|Examples that use this tag}} | ||
Revision as of 07:40, 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