[Pw_forum] SOC

Paolo Giannozzi giannozz at nest.sns.it
Tue May 16 21:43:47 CEST 2006


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



More information about the users mailing list