[Wien] A question about calculation of Ueff

Dear Wien2k users, I want to calculate Ueff of a chalcopyrite material XFeY2 using G. K. H. Madsen and P. Novak but I have 8 atoms of which (4 inequivalents) therefore must I take 1 atom (2 equivalent atoms) or else I have to split the 4 inequivalent atoms into 8 atoms and I Take one only?

[Wien] A question about calculation of Ueff

Dear Wien2k users, I want to calculate Ueff of a chalcopyrite material XFeY2 using G. K. H. Madsen and P. Novak but I have 8 atoms of which (4 inequivalents) therefore must I take 1 atom (2 equivalent atoms) or else I have to split the 4 inequivalent atoms into 8 atoms and I Take one only?