[Pw_forum] How does PWSCF deal with charged solids?

[xqhu@duke.edu]

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