[Wien] sgroup and site-symmetry

Florent Boucher Florent.Boucher at cnrs-imn.fr
Mon Sep 8 09:22:44 CEST 2003


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

-- 
 --------------------------------------------------------------------------
| Florent BOUCHER                    |                                     |
| Institut des Matériaux Jean Rouxel | Mailto:Florent.Boucher at cnrs-imn.fr  |
| 2, rue de la Houssinière           | Phone: (33) 2 40 37 39 24           |
| BP 32229                           | Fax:   (33) 2 40 37 39 95           |
| 44322 NANTES CEDEX 3 (FRANCE)      | http://www.cnrs-imn.fr              |
 --------------------------------------------------------------------------





More information about the Wien mailing list