Dear Prof Blaha, Now I got it.Thank you very much.
> It is very well described in the UG and was discussed and clarified 100 > times in the mailing list. > > R spacegroups require "hexagonal lattice constants" and "rhombohedral > atomic positions". > > Am 11.01.2012 07:44, schrieb puday at iitk.ac.in: >> 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 >>> >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- > ----------------------------------------- > Peter Blaha > Inst. Materials Chemistry, TU Vienna > Getreidemarkt 9, A-1060 Vienna, Austria > Tel: +43-1-5880115671 > Fax: +43-1-5880115698 > email: pblaha at theochem.tuwien.ac.at > ----------------------------------------- > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >
