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:

  1. Directly, using BS_NBANDS.
  2. Indirectly, by specifying the number of extra bands in addition to the number of occupied bands using BS_NEXTRA_BANDS.
  3. 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

Accelrys Materials Studio 8.0 Help: Wednesday, December 17, 2014
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