Dear Prof. Blaha and Wien2k users My name is Chikashi Suzuki, from Japan Atomic Energy Agency. I am running wien version WIEN2k 10.1.
I have tried to caclulate Cs M4,5 Xay absoprtion spectra of Cs compound. Cs M4,5 XANES of CsCl is well reproduced in case where the core hole is 0.6 (not 1.0), though I cannot find this reason. I found some studies where XANES spectra are well-repsoduced using Bethe-Salpeter Equition with Wien2k code. However, I cannot find how to calculate XANES spectra using Bethe-Salpeter Equition with Wien2k code. (For example, what input file to use, and what to write in the input file) What should I do in order to calculate XANES spectra using Bethe-Salpeter Equition with Wien2k code. Sincerely yours *********************************** Dr. Chikashi Suzuki Research Group for Accident Progression Analysis Nuclear Science and Engineering Center Japan Atomic Energy Agency Tokai-mura, Naka-gun, Ibaraki-ken 319-1195, Japan Tel: +81-29-282-5386 E-mail:suzuki.chika...@jaea.go.jp *********************************** _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html