[Pw_forum] overlap of atoms
payam.norouzzadeh at gmail.com
Fri Jun 4 06:07:39 CEST 2010
I am working on a Clathrate type VIII with group space 217. I calculated the
atom coordinates based on the relevant Wyckoff positions and my results are
in accordance to reported values in literature but the I have been met with
error messages about overlap of atoms while I tried to relax the system.
How can I fix the problem?
Best regards,Payam Norouzzadeh
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