[Pw_forum] Wyckoff sites

mohnish pandey mohnish.iitk at gmail.com
Thu Apr 29 06:01:36 CEST 2010

Dear Bahareh !
                         You must use Xcrysden  to visualize the structure
first before submitting job for running. It will help you to make correct
structure. Its available free at Xcrysden website.
And please provide your affiliation next time.

On Thu, Apr 29, 2010 at 6:55 AM, bahareh rahmani
<bahareh.rahmani at gmail.com>wrote:

> Dear All
> I have converted Wyckoff positions to x,y,x coordinates for a Clathrate
> type VIII . As an example I converted 2a site to 0,0,0  and 1/2,1/2,1/2
> based on literature but quantum-espresso produces an error message and says
> the above mentioned atoms have overlap. This happens for many other sites
> too. Deos anyone any idea how to solve this problem?
> Best regards,Bahareh Rahmani
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Mohnish Pandey
Y6927262,4th Year dual degree student,
Department of Chemical Engineering,
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