Someone can correct me if I'm wrong, but I think w2web only takes R-3m in rhombohedral. So if you have a R-3m in hexagonal, you have to convert your hexagonal structure to rhombohedral. Then, input the rhombohedral values into w2web for the R lattice.
Two methods you could use to convert: 1) use "hex2rhomb" script (in command line, not in w2web!) that comes with Wien2k - See userguide page 40: http://www.wien2k.at/reg_user/textbooks/usersguide.pdf or 2) use Bilbao Crystallographic Server - http://www.cryst.ehu.es/cryst/setstru.html - Instructions for converting: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-December/015823.html On 1/9/2012 12:55 PM, puday at iitk.ac.in wrote: > Dear wien2k user > > I am 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 rhombohedral axes. But it > needed the hexagonal axes for the same space group. > > How can I choose the hexagonal exes for this? > > > Regards, > Uday Bhanu Paramanik > Dept.of Physics > IIT Kanpur > India > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >