[Wien] [Wien2k User Group] B2/m symmetry to P1 symmetry

[Rocquefelte]

Dear Suddhasattwa,

Yes you could realize such calculation by forcing WIEN2k to do not take 
into account the symetry given by "x nn".
However, I think that if you do not need to reduce the symmetry then the 
best is simply to use the Wien2k setting for this space, which is B2/m 
if I remember (space group 12).
So simply convert your data (I2/m or C2/m) in the wien2k setting B2/m, 
and then you will have no more problems (using powdercell or by hand).

Regards

Xavier



Ghosh SUDDHASATTWA a écrit :
>
> Dear Wien2k users,
>
> I have question on the limitation of Wien2k regarding monoclinic 
> systems. In case, we have I2/m symmetry or C2/m symmetry, then can we 
> change it to P1 setting using softwares like Endeavour and then 
> generate the structure from the resulting structure file? Would it 
> give the correct result?
>
>  
>
> Suddhasattwa Ghosh
>
>  
>
>  
>
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