MAGRES_XC_FUNCTIONAL (.param)

Keyword type

String

Description

This keyword controls which functional is used to calculate the exchange-correlation potential during an NMR run. Available options are:

• LDA - Local Density Approximation
• PW91 - Perdew Wang '91 GGA
• PBE - Perdew Burke Ernzerhof
• RPBE - Revised Perdew Burke Ernzerhof
• WC - Wu-Cohen
• PBESOL - PBEsol, PBE functional for solids

Default

The default value is derived from the value for XC_FUNCTIONAL.

Example

MAGRES_XC_FUNCTIONAL : PW91

See Also:

XC_FUNCTIONAL
CASTEP keyword glossary
CASTEP parameters keywords