What you sent is P3M1, the conversion is right, this is "operator error". In Wien2k you cannot have two types of atom at a site, so if you want to do a random alloy such as this you have to generate a supercell with 50-50 occupancies of the Li/Na atom, which you can arrange to have inversion symmetry.
2010/12/6 ahmed amine <ahmedamine_dz at hotmail.fr>: > > hi > i have? a problem concerning the space group of my structure > > Ni?????? 1b ?? -3m??? 0????? 0?????? 0 > Li/Na? 2d ?? 3m?? 1/3?? 2/3?? 0.649??? space group P-3M1(164) > O???????? 2d ?? 3m ? 1/3?? 2/3?? 0.233 > > i try to tun this structure > but the code recognize it as P3M1 (156) > because of the spleet of 3m Li/Na ( look like: 1 b 3m 1/3, 2/3 , z) > so i try every think i know but always the same problem > when i do relaxation the position 1b change became (0 0 z) > > so any adias please > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter.