Hi, guys, Recently, I have been working on some charged solids (like diamond). I think the Makov-Payne correction only is used for isolated molecules. So I just wonder how PWSCF deals with charged solids? I calculated diamond with one more electron per unit cell through PWSCF. Is the total energy correct?
Thank you very much. Xiangqian -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20070104/094f8d83/attachment.htm
