NLXC_K_SCRN_AVERAGING_SCHEME or K_SCRN_AVERAGING_SCHEME (.param)

Keyword type

String

Description

This keyword determines the averaging scheme which is used for estimating the Thomas-Fermi screening length. The screening length is an important parameter for calculating the screened nonlocal exchange. Available options are:

NLXC_K_SCRN_AVERAGING_SCHEME is the latest form of this keyword, while the obsolete version, K_SCRN_AVERAGING_SCHEME, is supported for backward compatibility.

This keyword is relevant only for sX and sX-LDA exchange correlation functionals.

Default

AVE_DEN

Example

NLXC_K_SCRN_AVERAGING_SCHEME : SWA_DEN
See Also:

CASTEP keyword glossary
CASTEP parameters keywords

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