[Wien] "Hex2rhomb" produce wrong positions

[Laurence Marks]

Please send the struct file.

On Sat, May 12, 2012 at 9:44 PM, 王静 <wangjingjing at ciac.jl.cn> wrote:

> Hi, ALL,
> When I use the command “hex2rhomb” to convert the hexagonal to
> rhombohedral postions, it is found that some atoms are at the same
> coordinations after the conversion. For example, Atom A (0, 0, 0) and B
> (1/3, 2/3, 2/3) are at different position (space group P3M1, No. 156). When
> hex2rhomb is executed, they are both in (0, 0, 0). Since they are different
> atoms for A and B, I wonder there is something wrong. Could anyone provide
> some suggestion? Thanks very much!
>
>
>
>
>                 Wang Jing
> wangjingjing at ciac.jl.cn
> 2012-05-13
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> Wien at zeus.theochem.tuwien.ac.at
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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
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