BS_XC_FUNCTIONAL (.param)

Keyword type

String

Description

This keyword controls which functional is used to determine the exchange-correlation potential during a band structure calculation. 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

BS_XC_FUNCTIONAL : PW91
See Also:

XC_FUNCTIONAL
CASTEP keyword glossary
CASTEP parameters keywords

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