[Wien] Virtual Crystal Approximation (VCA): not neighboring atoms in periodic table

Dear Xavier, Thank you for your reply! Regards, Qingyun Sent from my iPad On Mar 9, 2013, at 1:14 AM, Rocquefelte xavier.rocquefelte at cnrs-imn.fr wrote: Many other posts have been sent more recently. Search the word virtual and not VCA. The idea is that you replace an atom defined

[Wien] Virtual Crystal Approximation (VCA): not neighboring atoms in periodic table

Many other posts have been sent more recently. Search the word virtual and not VCA. The idea is that you replace an atom defined by a nucleus +Z surrounded by Z electrons, by an effective atom defined by a nucleus Zeff = Z+x surrounded by Z+x electrons. Such an effective treatment can only be

[Wien] Virtual Crystal Approximation (VCA): not neighboring atoms in periodic table

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