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
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
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Kind Regards
Muhamma
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