baroni at sissa.it
Sat Aug 16 10:30:12 CEST 2008
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
> How can I have different percent of impurities in a system?
how about considering different supercells with a different numbers of
> please let me know its answer.
> good luck
all the same to you
how about your affiliation?
Cheers - SB
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -
http://www.sissa.it/~baroni / [+39] 040 3787 406 (tel) -528 (fax) /
La morale est une logique de l'action comme la logique est une morale
de la pensée - Jean Piaget
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