Dear wien2k user I using WIEN2k101. I'm interested in structural properties of a compound which has the hexagonal structure with space group 166 (R-3m). I make the case.struct using w2web web server. When I choose the space group as 166(R-3m), it automatically takes the hombohedral axes not the hexagonal axes.
How can I choose the hexagonal exes for this? Regards, Uday Bhanu Paramanik Dept.of Physics IIT Kanpur India
