[Wien] sgroup question

[Peter Blaha]

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
>
>
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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