[Wien] (no subject)

[Laurence Marks]

If your original cell is 3.59, then a "2x" supercell is 2x3.59...

2012/4/18 ben amara imen <imen.benamara5 at gmail.com>:
> Hello!
> i'm trying to use supercell in order to determine electronic structure for
> ternary alloy.
> When i have generated 2*2*1 supercell , i have noted that the  new lattices
> parameters (a,b,c) are very large camparatively with the starting lattices
> parameters
> for exp: a=3.59 A° , with supercell, a will be 7.5A° !!!!
> Also i do the optimization BUT  the value still large
> It's normal and correct  what i have found , if not  what's the problem???
> can you help me please and thanks in advance
>
>
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi