CASTEP > Dialogs in CASTEP > CASTEP Calculation dialog > Properties tab > Optical properties selection - Properties tab: CASTEP Calculation dialog

Optical properties selection

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.

Access methods

Menu Modules | CASTEP | Calculation | Properties | Optical properties
Toolbar | Calculation | Properties | Optical properties
See Also:

Properties tab - CASTEP Calculation dialog
Requesting optical properties
Optical properties

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