<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">Respected Prof. Blaha and dear WIEN2K users,<br><br>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, .... ). <br>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".<br><br>Should I define three atoms for Na , K, Cl simulatanoeusly during the structure generation with positions of Na , K, Cl ?<br>When I did so, I got error in dstart "unit 15 ( case.in2c) can not be opened".<br><br>Regards and thanks,<br><div> </div><em><font face="arial"><font
color="#00bf60">Pooja Rana</font> <br></font></em><em><font face="arial"><font color="#ff0000">Research Scholar <br></font><font color="#0080ff">Condensed Matter Theory Group</font> <br><font color="#bf00bf">School of Studies In Physics</font> <br><font color="#82393c">Jiwaji University, GWALIOR - 474011 (M.P.), INDIA</font></font></em><div><br></div>
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