[Pw_forum] Wyckoff sites
bahareh.rahmani at gmail.com
Thu Apr 29 03:25:23 CEST 2010
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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