I'm not an expert in sgroup, but yes, I believe the printed "names" of all monoclinic spacegroups which have different names for the unique axis c (vs. b) are not correct and I'll change them to B or b (instead of C or c)
As far as I know, it does not affect anything else then the "comment" in the struct-files generated by sgroup. Am 16.10.2012 14:04, schrieb Gavin Abo: > Dear Prof. Blaha and developers, > > I believe the attached struct file has appropriate parameters for the > "12_B2/m" spacegroup. After I run "x sgroup" in w2web in Wien2k 12.1, it says > "sgroup found: 12 (C 2/m) > [unique axis c] cell choice 2". I suppose that its most likely correct, but > was just curious if perhaps the "C 2/m" is a typo and should be "B 2/m" in > the character array > "comnt_B_C2h_sgrp" in SRC_sgroup/sgrp_mon.c. > > Kind Regards, > > Gavin > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------