OPTICS_XC_FUNCTIONAL (.param)

Keyword type

String

Description

This keyword controls which functional is used to calculate the exchange-correlation potential during an optics run. This option allows you to apply screened and exact exchange functionals non-self-consistently to obtain more accurate band gaps than with LDA or GGA functionals. Available options are:

Default

The default value is derived from the value for XC_FUNCTIONAL.

Example

OPTICS_XC_FUNCTIONAL : PW91
See Also:

XC_FUNCTIONAL
CASTEP keyword glossary
CASTEP parameters keywords

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