CONQUEST-release icon indicating copy to clipboard operation
CONQUEST-release copied to clipboard

Published 20 hours ago • verified publisher icon OrderN

Rationalise pseudopotential types

Open davidbowler opened this issue 1 year ago • 3 comments

At present we have a redundant pseudopotential type (OLDPS) which I think that we should remove. It would also be possible to change the code so that the pseudo_type variable becomes species-dependent, to allow mixing of Conquest and Siesta ion files.

@tsuyoshi38 @lionelalexandre @ayakon Do you have any opinions, particularly on allowing mixing of types?

davidbowler avatar Jun 27 '23 16:06 davidbowler