IBAND: Difference between revisions
m (Huebsch moved page Construction:IBAND to IBAND without leaving a redirect) |
No edit summary |
||
| (2 intermediate revisions by the same user not shown) | |||
| Line 5: | Line 5: | ||
{{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 | ||
| 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]] | [[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]] | |||
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