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

[Rocquefelte]

When you create your structure file you should specify the correct name 
of the atoms (Zn, O) and not the atomic number (Z).
This problem has been reported many times and leads to incorrect R0 values.

I recommend you to regenerate the structure file using on of these two 
strategy:
1/ by hand using the w2web interface and typing the exact name of the 
atoms and without specifying Z. Wien2k will define Z automatically based 
on the name of the atom.

2/ use a cif file - execute cif2struct conversion --> It will provides a 
correct struct file.

Regards

Xavier


On 03/09/2012 04:38 AM, 泉　康雄 wrote:
> 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
>
>
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