Dear wien2k users:
We are running wien2k version 11.1 on a machine equipped with Intel Xeon with operating system Scientific Linux 6.1, Intel Fortran Compiler and Intel Math Kernel Library. We have just installed wien2k a couple of days ago and have begun to use it yesterday. The purpose of our calculations is to get chemical properties of inorganic compounds. *** Conditions *** The structure file is the crystal information for ZnO in addition to the info of Zn atom (Z = 30.0 and RMT = 1.79) and O atom (Z = 8.0 and RMT = 1.59). Core separation energy (CSE) was set to -6.3 Rydberg. "WARNING: R0 for atom -1 Z = 30.00 too big!" "Check ZnO.outputst for which atom/states the core-leakage occurs and rerun lstart with lower core-separation energy (or increase RMT)" We have been trying to solve this warning message by changing CSE between -5 and -10 and also RMT value between 1 and 2.5. *** Present problem *** THe warning message has not been solved and apppears constantly. Please let us know how we solve this stage? Thank you. 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
