OPTICS_NBANDS (.param)
Keyword type
Integer
Description
This keyword determines the number of bands at each k-point when performing an optical spectrum calculation.
There are three ways in which you can specify the number of bands at each k-point:
- Directly, using OPTICS_NBANDS.
- Indirectly, by specifying the number of extra bands in addition to the number of occupied bands using
OPTICS_NEXTRA_BANDS.
This is the method used in the CASTEP interface.
- Indirectly, by specifying the number of extra bands in addition to the number of occupied bands as a percentage of the latter value using OPTICS_PERC_EXTRA_BANDS.
It is not possible to have both the OPTICS_NBANDS keyword and either the OPTICS_NEXTRA_BANDS or OPTICS_PERC_EXTRA_BANDS keywords present in the same input file.
Default
If OPTICS_NBANDS is present in the parameter file, the value of BS_NBANDS is determined by this keyword.
If OPTICS_NEXTRA_BANDS is present in the parameter file:
BS_NBANDS : max(NUP, NDOWN) + OPTICS_NEXTRA_BANDS.
If OPTICS_PERC_EXTRA_BANDS is present in the parameter file:
BS_NBANDS : max(NUP, NDOWN) x [1 + OPTICS_PERC_EXTRA_BANDS/100)].
The default value of this parameter is 3 × NBANDS.
Example
OPTICS_NBANDS : 192
See Also:
OPTICS_NEXTRA_BANDS
OPTICS_PERC_EXTRA_BANDS
BS_NBANDS
NUP
NDOWN
NBANDS
CASTEP keyword glossary
CASTEP parameters keywords