[Wien] Regarding monoclinic space group (C2/m)

[Rocquefelte]

For monoclinic systems, you have many settings and usually WIEN2k is 
using one of them (containing the inversion center at the origin if I 
remember).
In your case, you should convert yourself your C2/m structure file in 
B2/m. Such an operation is not difficult and if you need you can use 
free programs such as powdercell.

Regards

Xavier



On 11/30/2011 06:36 AM, yedu kondalu wrote:
>
> Dear Wien2k users,
>
>             we are using wien2k_11 version, in which the monoclinic 
> space group 12 has only one space group i.e B2/m, but our crystal 
> structure belongs to C2/m (12) space group, which is not available in 
> this version of Wien2k.
> How to include the space group which we need ??
>
> Thank you very  in advance
>
>
>                  Regards
>             Yedukondalu
>
>
>
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> Wien at zeus.theochem.tuwien.ac.at
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