IBAND: Difference between revisions
No edit summary |
No edit summary |
||
| Line 7: | Line 7: | ||
{{NB|mind|Setting {{TAG|IBAND}} will automatically set {{TAG|NBMOD}} {{=}} N, where N is the number of bands passed to {{TAG|IBAND}}, regardless of the {{TAG|NBMOD}} setting in the {{FILE|INCAR}} file.}} | {{NB|mind|Setting {{TAG|IBAND}} will automatically set {{TAG|NBMOD}} {{=}} N, where N is the number of bands passed to {{TAG|IBAND}}, regardless of the {{TAG|NBMOD}} setting in the {{FILE|INCAR}} file.}} | ||
E.g. if | E.g. if | ||
<code>IBAND = 20 21 22 23 45</code> | |||
the charge density will be calculated for the four bands 20 to 23 and band 45, and {{TAG|NBMOD}} will be set to 5. | the charge density will be calculated for the four bands 20 to 23 and band 45, and {{TAG|NBMOD}} will be set to 5. | ||
Revision as of 16:31, 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