Hi, Am 2012-04-11 14:48, schrieb bruce.tian: > 1. I tried different cases and found that TELNES3 of TiN works well. > But for the cases involving spin polarization, such as Ni, NiO, x > TELNES3 doesn't work. Hope this can help.
for spin-polarized systems it is important to specify -up or -dn depending on the case you are interested in. E.g. "x telnes3 -up" or "x telnes3 -dn". Note that due to case sensitivity, telnes3 has to be given in lower-case. If you have any specific error-message, it would be helpful if you post it too. Otherwise we can only speculate. Best regards, Walid P.S.: Did you try to use the w2web interface? That should take care of all these problems. -- Dipl.-Ing. Walid Hetaba Projektassistent Vienna University of Technology Institute of Solid State Physics Wiedner Hauptstr. 8-10 / A-1040 Wien T: +43 1 58801-13715 F: +43 1 58801-13899 walid.hetaba at tuwien.ac.at http://www.ifp.tuwien.ac.at/230.0.html DVR: 0005886
