How can I write xc functional type PAW in castep code?

16 January 2023 1 6K Report

how can I write xc functional type PAW in castep code?

I'm not aware of any XC functional called PAW - perhaps you mean the core states, or the pseudopotentials? PAW is usually used to mean "Projector Augmented Wave", which is the name given to two related methods: 1) a way of reconstructing the states in the pseudopotential core region; 2) a pseudopotential scheme, closely related to the ultrasoft pseudopotential formalism.

CASTEP uses PAW core state reconstructions for EELS simulations, but it doesn't use PAW pseudopotentials, it uses ultrasoft ones instead. The two pseudopotential schemes are almost equivalent, but there are some minor differences (for example, the charge is "pseudised" in the ultrasoft scheme).

Hope that helps,

Phil Hasnip

(CASTEP Developer)

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