[Wien] Space group clarification

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

[Wien] Space group clarification

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]

[Wien] Space group clarification

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 sti

[Wien] Space group clarification

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 i

[Wien] Space group clarification

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)