[Wien] Change in Si structure

[Peter Blaha]

This cif file for Si is in the "wrong setting".

As written in the UG, if a spacegroup supports two settings, the one 
with inversion symmetry must be chosen.

Si is FCC cubic with atoms in +-(1/8,1/8,1/8)


On 07/06/2015 02:41 PM, Muhammad Sajjad wrote:
> Dear Users
>
> I uploaded cif file (attached herewith) in Wine2k 14 and after
> initialization it changes (attached in .struct formate) completely. What
> will be reason behind it? I have followed the post
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02749.html
>
> --
> Kind Regards
> Muhammad Sajjad
> Post Doctoral Fellow
> KAUST, KSA.
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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