IBAND: Difference between revisions

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<!--[[Category:INCAR tag]][[Category:Electronic minimization]][[Category:Charge density]]
<!--[[Category:INCAR tag]][[Category:Charge density]]

Revision as of 16:29, 9 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

Examples that use this tag