Dear PWSCF users and developers. I'm now investigating some materials, and I want to
know the "bond order" (or Bond Overlap Population) or COHP (like http://www.cohp.de/) between the atoms in the crystal. I know that in the plane wave calculation , it is difficult to define the bond overlap or bond strength. But are there some criteria to know the strength of the covalency, or the properties of the bond like "ionic" or "covalency" by plane wave method ? Sincerely, Yukihiro Okuno. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121126/bf3ad409/attachment.html