Dear wien2k users:
Thank you for kind replies from Dr. Rocquefelte and Dr. Cottenier. When we begin to start wien2k for zinc oxide, the R0 value for zinc is set to 0.0001. This is the problem. We asked the installation of wien2k to computer company, and I cannot know how the R0 value is modified for our calculations. Please let us know whether we should edit an initial setting file for R0 value or not and whether our wien2k installation was not complete or not. Thank you. Dr. Yasuo Izumi | > "WARNING: R0 for atom -1 Z = 30.00 too big!" | | This part of the warning is not related to RMT and the separation | energy. See http://www.wien2k.at/reg_user/faq/r0.html . | | Stefaan | _______________________________________________ | Wien mailing list | Wien at zeus.theochem.tuwien.ac.at | http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien Dr. Yasuo Izumi Department of Chemistry Graduate School of Science, Chiba University Yayoi 1-33, Inage-ku, Chiba 263-8522, Japan Phone +81-43-290-3696 FAX +81-43-290-2783 Electronic mail yizumi at faculty.chiba-u.jp Website http://cat.chem.chiba-u.jp/index_Eng.html