[Wien] reg: supercell calculation

[Rocquefelte]

The space group depends on the cell. If you change the cell, you will 
change the space group (except if the symmetry is very low).
In your case, I imagine that you can keep the tetragonal symmetry if you 
create an adequate supercell (keeping the 4-fold axis symmetry), but the 
space group will not be preserved.

Best Regards

Xavier



Le 2/21/2013 10:22 AM, Swetarekha Ram a écrit :
> Dear users,
>
>       I am doing the super-cell calculation for the first time.
>
> Is it possible to create the super-cell of having the same space group
> as the parent structure.
>
> Suppose, I have the crystal structure of tetragonal symmetry.
>
> When I am creating the super-cell of 2*1*1 or 2*2*1, it is changing
> the space group tetragonal to the monoclinic type  (P-P)
>
> In this case if I want my symmetry to be same (Tetragonal) in the
> super-cell, Is it possible to do in Wien2k.
>
> If, it is possible, then what should I do for the same.
>
>
> Thanking you.
>