Dear Run, Why are you using a Vandebilt ultrasoft pseudo for Zn? For you other elements you are using the PAW method. I think you can't mix between two different approaches. You must choose one of them in order to be consistent.
Best wishes, Ariadna ?????????????????????????? Dr. Ariadna Blanca Romero Research Associate Imperial College London -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20141004/836b8a2c/attachment.html
