IBAND: Difference between revisions
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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.. | ||
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 | ||
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{{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]] | |||
Revision as of 09:50, 13 June 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. If LPARDH5 = .TRUE. the output will be redirected to the vaspout.h5 hdf5 file.
| 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