IBAND: Difference between revisions
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{{TAGDEF|IBAND|[integer array]|not set}} | {{TAGDEF|IBAND|[integer array]|not set}} | ||
Description: {{TAG|IBAND}} sets a list of bands that contribute to calculating the partial charge density. | Description: {{TAG|IBAND}} sets a list of bands that contribute to calculating the [[Band-decomposed charge densities|partial charge density]]. | ||
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{{TAG|IBAND}} selects a subset of bands for which the partial charge density is calculated when {{TAG|LPARD}} = .TRUE.. | {{TAG|IBAND}} selects a subset of bands 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 07:38, 26 February 2024
IBAND = [integer array]
Default: IBAND = not set
Description: IBAND sets a list of bands that contribute to calculating the partial charge density.
IBAND selects a subset of bands 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: Setting IBAND will automatically set NBMOD = N, where N is the number of bands passed to IBAND, regardless of the NBMOD setting in the INCAR file. |
E.g. if
IBAND = 20 21 22 23 45
the charge density will be calculated for the four bands 20 to 23 and band 45, and NBMOD will be set to 5.
Related tags and articles
LPARD, NBMOD, EINT, KPUSE, LSEPB, LSEPK, PARCHG, Band-decomposed charge densities