[Pw_forum] overlap of atoms
baroni at sissa.it
Fri Jun 4 10:49:55 CEST 2010
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 ...
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
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 pensée - 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...
More information about the users