On Tuesday 16 May 2006 19:22, Bhagawan Sahu wrote: > Is there a way to take in to account the semi-core states in the > pseudo-valence set?
this is an old problem. In principle you can; in practise it is hard to get anything close to a decent pseudopotential. I am just trying with cobalt, with less than moderate success until now Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
