Checking the Optical properties checkbox on the Properties tab displays options for calculating electronic intraband transitions.
Empty bands: Specify the number of empty bands (in addition to occupied bands) to be included in the optical properties calculation. Default = 12.
It is important to include a significant number of empty bands when calculating optical properties. The exact number required will depend on the nature and size of the system under consideration.
k-point set: Specify the quality of the k-point set for the optical properties calculation. Each setting corresponds to a particular separation between neighboring k-points in the Monkhorst-Pack grid. Default = Medium.
More...: Provides access to the CASTEP Optical Properties Options dialog, which allows you to set additional parameters, including the k-point set specification.
|Menu||Modules | CASTEP | Calculation | Properties | Optical properties|
|Toolbar||| Calculation | Properties | Optical properties|
Properties tab - CASTEP Calculation dialog
Requesting optical properties