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

泉 康雄 yizumi at faculty.chiba-u.jp
Fri Mar 9 04:38:56 CET 2012

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
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|  Wien at zeus.theochem.tuwien.ac.at
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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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