Optical properties selection

Checking the Optical properties checkbox on the Properties tab displays options for calculating electronic intraband transitions.

Energy range: Specify the maximum energy above the Fermi level for which optical properties will be calculated. Default = 10 eV.

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.

Access methods

Menu	Modules \| CASTEP \| Calculation \| Properties \| Optical properties
Toolbar	\| Calculation \| Properties \| Optical properties

Optical properties selection

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