[Wien] The eigenvalues of special k-point after doing spin-orbita coupling
Dear all, I intend to calculate the MAE with the force theory and now I want to find the contribution of the special k-point to MAE. I can find the sum of occupied eigenvalues in bottom of the scf2dn/up files, but where to find the occupied eigenvalues of the special k-point after doing spin-orbit coupling? 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: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101126/5de0e350/attachment.htm
[Wien] how to use telnes3
Dear Wien2k users I'm one of program telnes users, and now trying shift from telnes2 to telnes3. User?s Guide, WIEN2k 10.1, says Just sit back, relax, and press the button s in w2web., but the latest w2web doesn't contain telnes3 but telnes2. So, I stopped using w2web and used the command x telnes3 -c -up, but return was (x) command telnes3 does not exist - exit Using the command x telnes3 -up or x telnes3, the return was same. Please tell me how to use telnes3. Y.Shinoda ** Yasuhiro Shinoda Institute for Chemical Research, Kyoto University, Uji, Kyoto 611-0011, Japan TEL: +81-774-38-3054 FAX: +81-774-38-3055 Email: shinoda at eels.kuicr.kyoto-u.ac.jp
