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

[Paolo Giannozzi]

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