IBAND: Difference between revisions
(Created page with "{{TAGDEF|IBAND|[integer array]|not set}} Description: {{TAG|IBAND}} sets a list of bands that contribute to calculating the partial charge density. ---- {{TAG|IBAND}} selects a subset of bands 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|Setting {{TAG|IBAND}} will automatically...") |
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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]]. | ||
---- | ---- | ||
{{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.. | ||
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}}. | 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}}. | ||
<!--If {{TAG|LPARDH5}} = .TRUE. the output will be redirected to the {{FILE|vaspout.h5}} [[Makefile.include#HDF5_support_(strongly_recommended)|hdf5]] 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.}} | {{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. | ||
| Line 17: | Line 18: | ||
{{TAG|LSEPB}}, | {{TAG|LSEPB}}, | ||
{{TAG|LSEPK}}, | {{TAG|LSEPK}}, | ||
{{TAG|LPARDH5}}, | |||
{{FILE|PARCHG}}, | {{FILE|PARCHG}}, | ||
{{ | {{FILE|vaspout.h5}}, | ||
[[Band-decomposed charge densities]] | |||
{{sc|IBAND|Examples|Examples that use this tag}} | {{sc|IBAND|Examples|Examples that use this tag}} | ||
---- | ---- | ||
[[Category:INCAR tag]][[Category:Charge density]] | |||
[[Category:INCAR tag | |||
Latest revision as of 11:28, 18 December 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, LPARDH5, PARCHG, vaspout.h5, Band-decomposed charge densities