AW: [Wien] minimun volume is too much different

[Michael Gurnett]

How do your bond lengths compare to experimental values

On Sun, 2006-06-11 at 18:02 +0900, 王昊 wrote:
> Dear Fecher and Gurnett:
> 
>   Thank you for reply. First I did not mix up the angstrom and a.u..
> The material is spinel Sn3N4, it is cubic, Fd-3m. In calculation of
> this kind material in WIEN2k, it uses only 1/4 of unit cell. But the
> lattice constants are cubic. I have used this procedure for a long
> time on other materials of this kind and it was ok. I don’t why. Any
> advice is appreciated.
> 
>  
> 
> Thank you
> 
>  
> 
> Warm regards
> 
>  
> 
> Hao
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien