[Wien] Reg: Spinel structure generation

[Gavin Abo]

Use SETSTRU:

http://www.cryst.ehu.es/cryst/setstru.html

to convert your "/F/ /d/ -3 /m/ [origin 1]" parameters to "/F/ /d/ -3 
/m/ [origin 2]".

I believe the "origin 2" setting is used by StructGen according to:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-January/012424.html

On 10/20/2012 3:26 AM, Loukya Chowdary B wrote:
> Dear Sir,
>
>                I am facing problem in generating NiCo2O4 spinel 
> structure in wien2k11 using w2web. The oxygen and Co positions are 
> found to overlap.
>
> Please correct me, if the parameters I am inputting are not correct.
>
>
>     Space group: Fd-3m (227)
>
>     a = 8.083 A
>
>     Ni: (0,0,0)
>     Co: (5/8, 5/8, 5/8)
>     O  : (0.38672, 0.38672, 0.38672)
>
>
>
> Thank you,
> B Loukya Chowdary,
> Jawaharlal Nehru Centre for Advanced Scientific Research,
> Bangalore, INDIA
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121020/4b6e73f7/attachment.htm>