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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100429/197a923b/attachment.htm
