CASTEP > Dialogs in CASTEP > CASTEP Calculation dialog > Properties tab > Band structure selection - Properties tab: CASTEP Calculation dialog

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.

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)
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

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