Checking the Band structure checkbox on the Properties tab displays options for calculating electronic energies along high symmetry directions in the Brillouin zone.
Empty bands: Specify the number of empty bands (in addition to occupied bands) to be included in the band structure calculation. Default = 12.
k-point set: Specify the quality of the k-point set for the band structure calculation. Each setting corresponds to a particular approximate separation between consecutive k-points on the reciprocal space path. Default = Medium.
|Quality||k-point separation (Å-1)|
Separation: Specify the approximate separation between k-points in Å-1. The default depends on the selected k-point set.
More...: Provides access to the CASTEP Band Structure Options dialog, which allows you to set additional parameters, including the reciprocal space path.
|Menu||Modules | CASTEP | Calculation | Properties | Band structure|
|Toolbar||| Calculation | Properties | Band structure|
Properties tab - CASTEP Calculation dialog
Requesting band structure