What should be the value of (alpha) and (beta) for V(III) ion in the BS section in cp2k input file. I have used -2 -1 and (beta) -2 0 is it right? Regards Rizwan -------------- next part -------------- An HTML attachment was scrubbed... URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160212/f46dec29/attachment.htm>