[Wien] sgroup question

[B. Yanchitsky]

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
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