[Wien] Core separation energy & RMT, please let us know the values
yizumi at faculty.chiba-u.jp
Thu Mar 8 06:38:37 CET 2012
Dear wien2k users:
We are running wien2k version 11.1 on a machine equipped with Intel Xeon
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
*** 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 =
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
Electronic mail yizumi at faculty.chiba-u.jp
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