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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101206/f7a12344/attachment.htm> -------------- next part -------------- A non-text attachment was scrubbed... Name: NaLiNiO.struct.tar.gz Type: application/x-gzip Size: 497 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101206/f7a12344/attachment.gz>