Gavin Abo wrote: > 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.
This is not a typo. I coded names according to International Tables 1992, and bold (main) name for space group is C 2/m. There are 6 settings for this space group, 3 for unique axis b: C 12/m1, A 12/m1, I 12m/1 and 3 settings for axis c: A 112/m, B 112/m, I 112/m. Thus what is printed: bold name, unique axis c, and cell choice 2 is equivalent to B 112/m. This is as far as I can understand. Best regards, Bogdan -- Bogdan Yanchitsky Institute of Magnetism Vernadsky Blvd., 36-b 03142 Kiev UKRAINE Telephone: +38044-424-3420 Fax: +38044-424-1020