Dear all, As we know, the d-electron orbitals will split to eg and t2g in a octahedron structure. However, there will be a rotation between the local axis of the octahedron and the globe axis of the supercell in *.struct in some cases. In my opinion, the *.struct will give the projected DOS according to the globe axis, am i right?
I wander how to get the projected DOS according to the local axis. Please give me some suggestions, thank you in advanced! Best regards, -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: bshao at mail.nankai.edu.cn -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110721/e2e1bb37/attachment.htm>