[Pw_forum] Generating a pseudo with semicore states

Paolo Giannozzi giannozz at democritos.it
Sun Nov 15 21:52:46 CET 2009

On Nov 15, 2009, at 3:19 , Brad Malone wrote:

> Hi, I'm trying to generate a pseudopotential for Gallium with the  
> entire third shell taken as valence (i.e., I want 3s2 3p6 3d10 4s2  
> 4s1 all in valence) [...]. After generating the pseudopotential  
> with this file, it became clear that I had the wrong valence (no 4s  
> or 4p electrons presumably).

you need to specify a test configuration (containing all valence  
states) in the &test section

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