[Wien] [Wien2k Users] nnn too small: Problem of RMT or structure file

[Laurence Marks]

I suggest that you use a Xcrygen (or atoms) to view your structure --
almost certainly the atoms are not where you think they are, and you
have some input error.

2010/4/7 Ghosh SUDDHASATTWA <ssghosh at igcar.gov.in>:
> Dear Wien2k Users,
>
> After searching through the FAQ and the mailing list , I found two
> previously posted queries on the message “nnn too small”
>
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-October/003673.html
>
>
>
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-October/003673.html
>
>
>
> However, in my case, these problems are unlikely since I am using the latest
> version of Wien2k.
>
>
>
> My structure data has 4 atoms with one being an f-element and the other Zr.
> I had initially chosen RMT=2.50 for both types of atoms.
>
> Even after continuing the initialization, sgroup correctly gives the total
> number of atoms as expected and there are no problems during lstart and x
> kgen.
>
> However, the message “nnn too small” during nn initialization, SCF stops
> with an error “overlapping spheres….nnn  too small”
>
>
>
> Any suggestions would be great help.
>
> SG
>
>
>
>
>
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>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.