Please send the struct file.<br><br><div class="gmail_quote">On Sat, May 12, 2012 at 9:44 PM, 王静 <span dir="ltr"><<a href="mailto:wangjingjing@ciac.jl.cn" target="_blank">wangjingjing@ciac.jl.cn</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi, ALL,<br>
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!<br>
<br>
<br>
<br>
<br>
Wang Jing<br>
<a href="mailto:wangjingjing@ciac.jl.cn">wangjingjing@ciac.jl.cn</a><br>
2012-05-13<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
</blockquote></div><br><br clear="all"><div><br></div>-- <br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi<br>