[Wien] "Hex2rhomb" produce wrong positions

[Peter Blaha]

There is nothing wrong. You must study a bit the rhombohedral space
groups and their R and H settings.

The hexagonal setting is 3 times as large as the R (primitive) setting,
thus a cell with 3 atoms in H setting reduces to a cell with only 1 atom
in the R setting.

This means  that the H-pos (1/3,2/3) positions are the same as the
(0,0,0) position.

It is a bit similar to a fcc-cubic cell, where (1/2,1/2,0) is also the
same as (0,0,0)




Am 13.05.2012 04:44, schrieb 王静:
> 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
> _______________________________________________Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671