probably, the atoms do overlap and the structure that you have found is not as good as you think try to examine the structure with xcrysden (say), before feeding it into any actual calculation ... SB
On Jun 4, 2010, at 6:07 AM, Payam Norouzzadeh wrote: > Hello all > > 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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100604/0c2f6ee6/attachment.htm
