[Wien] Fwd: C2/m (#SG 12) space group structure

Peter Blaha pblaha at theochem.tuwien.ac.at
Mon Apr 13 21:19:21 CEST 2015


No, you can forget about this message. It is just some internal information
and should remind you that you have a monoclinic structure.

Am 13.04.2015 um 16:29 schrieb Daniel Menendez:
> The unit cell positions were generated correctly applying your suggestion.
> When I execute "x symmetry" the output message says:
>
> gamma not equal 90
>
> alpha(3) .gt. 91.0; reset to 90.1
>
>
> but thestruct  file has gamma=169.6. Should I bother about this message?
>
>
> Thank you so much,
>
>                             Daniel
>
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------


More information about the Wien mailing list