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 > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- 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