How will it have the symmetry operations when you have not run x sgroup
and then x symmetry After entering the structure in w2web, enter the %change in RMT, and then run the initialization through w2web. _____ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Vargheese, Deenamma Sent: Tuesday, October 04, 2011 6:31 PM To: wien at zeus.theochem.tuwien.ac.at Cc: Vargheese, Deenamma Subject: [Wien] Symmetry operation issue Hi: We have installed the Wine2k package recently and I am trying to run the example on TiC given in the user guide. When I enter the space group provided in the example I get the following message. Splitting of equivalent positions not available. To split you must select a lattice type I don't get this message if I provide the lattice type as F. In both case when I look at the structure file it does not contain any symmetry operations. Then I tried to create the structure file using cif2struct, I have the same issue here too, it generates the structure file with no symmetry operations. I would really appreciate any help or hint to solve this issue. Thanks Deena PS: I did do a quick search on the archive, but could not locate anything related to this. -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111004/99ef3a4e/attachment-0001.htm>