[Wien] Core separation energy & RMT, please let us know the values

泉 康雄 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 
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 = 

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

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