Dear Prof. Blaha and wien users, Recently I am trying to do calculations on systems like La(x)Nb(1-x)O(y). I searched in the mailing list and the earliest comments showed up was posted around 2004. I saw comments like: "VCA in WINE2k is only possible between neighboring elements, like Na-Mg or Ba-La." But I have not seen any explanation for that yet.
May I ask the reason why we cannot use VCA for atoms which are not neighbors (like La and Nb) in periodic table? Thanks a lot! Regards, Qingyun Mao School of Applied and Engineering Physics Cornell University -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130308/580e3785/attachment.htm>