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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120418/8aa721a1/attachment.htm>
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