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