BS_NBANDS (.param)
Keyword type
Integer
Description
This keyword determines the number of bands at each k-point when performing a band structure calculation.
There are three ways in which you can specify the number of bands at each k-point:
- Directly, using BS_NBANDS.
- Indirectly, by specifying the number of extra bands in addition to the number of occupied bands using BS_NEXTRA_BANDS.
- Indirectly, by specifying the number of extra bands in addition to the number of occupied bands as a percentage of the latter value using BS_PERC_EXTRA_BANDS.
It is not possible to have both the BS_NBANDS keyword and either the BS_NEXTRA_BANDS or BS_PERC_EXTRA_BANDS keywords present in the same input file.
Default
NBANDS + 5√NBANDS
Example
BS_NBANDS : 64
See Also:
BS_NEXTRA_BANDS
BS_PERC_EXTRA_BANDS
CASTEP keyword glossary
CASTEP parameters keywords