On Aug 16, 2008, at 6:45 AM, Mansoureh Pashangpour wrote: > Dear all > I am going to calculate affect of adding impurities to a system.I > know I must consider a supercell for this propose but I don't know > how and where I should add an impurity?
how could WE know, if you don't? it depends on stability issues (you may want to look for the minimum-energy geometry), if you think that the system you are interested in has had enough time to relax to the most stable configuration, or on the details of the preparation process, if you suspect that the system is trapped in one metastable confiuration > How can I have different percent of impurities in a system? how about considering different supercells with a different numbers of "stranger" atoms? > please let me know its answer. > good luck all the same to you > Mansoureh how about your affiliation? Cheers - SB --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://www.sissa.it/~baroni / [+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/20080816/18cb2ee8/attachment-0001.htm
