BS_PERC_EXTRA_BANDS (.param)

Keyword type

Real

Description

This keyword controls the percentage of extra bands at each k-point in addition to the number of occupied bands, when performing a band structure calculation.

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

0

The default value corresponds to a calculation of the band structure for the valence band only. To calculate band structure for the conduction band use positive values of BS_PERC_EXTRA_BANDS.

Example

BS_PERC_EXTRA_BANDS : 60.0
See Also:

BS_NBANDS
BS_NEXTRA_BANDS
CASTEP keyword glossary
CASTEP parameters keywords

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