[Wien] sgroup and site-symmetry

[Florent Boucher]

Dear Stargmoon,


stargmoon wrote:

> Dear all,
>  
> My system has the space group P6322, but after the space group 
> analysis in WEIN2k, it was changed to P63/mmc. Sure, the atomic 
> positions are the same as my original input, because these two space 
> group have the same position coordinates with different site-symmetry. 
> Do I need to accept the new structure files generated by WIEN2k?

The true space group for your compound is P63/mmc so you have to use it. 
P6322 is a subgroup of P63/mmc, so there is no reason to use it except 
if you want to break the symmetry (remove inversion center for instance).
Regards
Florent

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