[Wien] R0 to big

[Kulpreet Virdi]

Dear Wien2k users

even I experienced the same problem of RMT's automatically getting set to
0.0001 while saving and automatically setting RMTs using w2web. I was
inverstigating the mixed oxide Li(Mn,Ni)0.5O2. 

I have the latest Wien version (11.1) installed on a Fedora 14 run on HP
workstation xw4600 with Core 2 Duo processors.

I wonder if others too experienced any such problem?

Cheers

Kulpreet

On Mon, 01 Aug 2011 16:22:03 +0200, "Maurits W. Haverkort"
<M.W.Haverkort at fkf.mpg.de> wrote:
> Dear Peter Blaha and others
> 
> I've come accross the following (minor) bug today, which has been
> discussed in the mailing-list by several people before, but so far
> seemed unreproducible.
> 
> If I run the example of TiC and create the struct-file with the use of
> w2web, set Atom 1 to Ti, atom 2 to C, then save, click set
> [automatically RMT and contue editing] then save and click [save file
> and clean up] everything works and R0 of Ti =0.00005.
> 
> If I run the example of TiC and create the struc-file with the use of
> w2web, set Atom 1 to Ti, atom 2 to C, ALSO set Z=22 for Ti and Z=6 for
> C, then save, click set [automatically RMT and continue editing] then
> save and click [save file and clean up] THEN R0 of Ti is set to 0.0001,
> which produces problems later on. (too big)
> 
> This problem has been repeated on two systems with different (recent,
> one from today, the other this year) wien2k versions and compilers
> (ifort 11.1, or 12).
> 
> (PS installation went very smooth today, thanks for the great work!)
> 
> Best wishes
> Maurits
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> Wien at zeus.theochem.tuwien.ac.at
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Kulpreet Singh Virdi,
Research Group Scheu,
Room EU1.009
Department of Chemistry & Center for Nanoscience,
Ludwig-Maximilians-University Munich
Butenandstr. 11,
81377 Munich

Webpage: http://www.cens.de/index.php?id=568

Tel: +49 89 2180 77505
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