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

in terms of total energy, DOS, properties... Best Regards Xavier valence electrons/core charge Le 3/9/2013 1:11 AM, Qingyun Mao a ?crit : 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

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

-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