Band structure selection
Checking the Band structure checkbox on the Properties tab displays options for calculating electronic energies along high symmetry directions in the Brillouin zone.
Energy range: Specify the maximum energy above the Fermi level for which band structure will be calculated. Default = 10 eV.
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) |
|---|---|
| Coarse | 0.04 |
| Medium | 0.025 |
| Fine | 0.015 |
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.
Access methods
| Menu | Modules | CASTEP | Calculation | Properties | Band structure |
| Toolbar |
 | Calculation | Properties | Band structure
|
See Also:
Properties tab - CASTEP Calculation dialog
Requesting band structure