Dear Than you very much for your reply. But I am still in problem. I tried to convert R3-m:hexagonal (166)to R3-m: rhombohedral(166) using Bilbao Crystallographic Server. Here I put the initial lattice parameters for space group 166 R3-m:h and do Non-standard setting 166 R3-m:h [a] [b] [c] [alpha] [beta] [gamma] 4.4313 4.4313 23.71 90 90 120 [type] [number] [WP] [x] [y] [z] A 1 - 0 0 0 B 1 - 0 0 0.5 C 1 - 0 0 0.2351 After transforming I get an odd looking structure for the R3-m:r which is not correct
166 R-3m:r 8.3071 8.3071 8.3071 30.94 30.94 30.94 3 A 1 - 0.000000 0.000000 0.000000 B 1 - 0.500000 0.500000 0.500000 C 1 - 0.235100 0.235100 0.235100 Please help me out. Regards, Uday Bhanu Paramanik Dept.of Physics IIT Kanpur India > 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 >> > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >
