Respected Prof. Blaha and dear WIEN2K users, Presently I am trying to define a supercell for Na(1-x) K(x) Cl type of compound with fcc structure (225 Fm-3m). But I am able to create the supercell but unable to define impurity position and composition ( x= 0.05, 0.1, 0.15, 0.2, .... ).
If I define the structure for Na and Cl only and created a supercell of 8 atoms and introduce an impurity in one of the Na atom then it gives error " atom #1 and atom #3 coincide". Should I define three atoms for Na , K, Cl simulatanoeusly during the structure generation with positions of Na , K, Cl ? When I did so, I got error in dstart "unit 15 ( case.in2c) can not be opened". Regards and thanks, Pooja Rana Research Scholar Condensed Matter Theory Group School of Studies In Physics Jiwaji University, GWALIOR - 474011 (M.P.), INDIA -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110423/f56c79c6/attachment.htm>