AW: [Wien] minimun volume is too much different

[=?iso-2022-jp?B?GyRCMiZaXxsoQg==?=]

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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20060611/8107e0d1/attachment.html