Dear all, I am doing SO calculation using wien2k package of version 2007 for a compound which is distorted. I want to plot m projected density of states for atoms. But for this I have to set local coordinates for the atoms. According to user guide of wien2k the local rotations are automatically given in case.struct_st file. But I am finding the all unit matrices in the file. So could you please suggest me anything so that I can find out m projected density of states with local coordinates. Thanking you.
Santu Baidya SNBNCBS, JRF kolkata -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101028/2542d129/attachment.htm>