[Wien] Change in Si structure

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

Re: [Wien] Change in Si structure

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