[Wien] (no subject)

ben amara imen imen.benamara5 at gmail.com
Wed Apr 18 17:03:02 CEST 2012


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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