[Pw_forum] How to deal with semicore states with Norm conserving PP?

Paolo Giannozzi giannozz at nest.sns.it
Wed Oct 24 15:15:57 CEST 2007

On Oct 24, 2007, at 13:09 , lan haiping wrote:

> I just found that opium package cannot generate ncpp for elements  
> including semicore states .
> Is there any other scheme for norm conserving pseudopentials  can  
> take semicore states into account for pwscf calculation ?

the pseudopotential code of quantum-espresso (in atomic/ subdir)
can do this. It is a little bit tricky, though

Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

More information about the users mailing list