[Wien] Impurity sites in supercell

[Stefaan Cottenier]

Check what you gave as target type. If you use B as target, then the 
impurity will be put at 0 0 0 and 1/2 1/2 1/2, if you put P then it will 
be only at 0 0 0. Perhaps this causes your problem?

Stefaan

>Dear Wien users
>I have a question in building a supercell. As said in the UG, one should
>make some change on an atom in the expended cell, e.g. 2x2x2, to build a
>supercell compatible with symmetry operations. Assuming 4 atoms in the
>original cell, then we have 32 atoms in the expanded cell. If I replace
>atom OA with an impurity IA, the final structure will be 31 original
>atoms plus IA. However, IA has equivalent positions at (x/2, y/2,
>z/2), where (x,y,z) are the equivalent positions of OA in the original
>cell. These sites of IA are within a 1/8 corner of the expanded cell. So
>what we create actually is a localized cluster of IAs. Is this what the
>supercell program surposed to do, or I do something wrong? Is there a way
>to create even distribution of the impurity in the expanded cell or just
>one impurity site in the super cell? Many people talking about the
>applicaiton of the supercell in the mailing list, but I didn't find
>concerns about the distribution of impurities within the supercell.
>Why? Because this won't make difference?
>Please advise.
>Many thanks
>
>Shu Miao
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