[QE-users] CASTEP to QE setup parameters conversions

[Nicola Marzari]

On 15/11/2020 21:26, Paolo Giannozzi wrote:
>
> CASTEP uses norm-conserving pseudopotentials only, if I remember 
> correctly, so the cutoff on the charge density (ecutrho) can be set to 
> ecutrho=4*ecutwfc.
>
>
Not very improtant for QE, but for the record they have ultrasoft - 
Chris Pickard coded those in the late '90s, and they are the default:

http://www.castep.org/CASTEP/FAQPseudopotentials

nicola

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