[CPMD-list] charge density cube file in hexagonal cell

[Jacek Wojdel]

On Tuesday 01 November 2005 04:02, Adrain Zhou wrote:
> Dear all,
>
> Is it possible to view charge density cube file within hexagonal cell? What
> kind of software can be used to visulize it? I have tried Molekel. It seems
> impossible. Any suggestions are highly appreciated.

	Hello,
I have written for myself a small C program which cuts an orthogonal cube-file 
out of a cube-file with any type of unit cell. It makes periodic replicas of 
the original data as necessary.
I use it mostly to convert charge density from trigonal unit cells to FCC, but 
it should handle your data as well (I tested it once on hexagonal cell). 
If you're interested, just e-mail me.
Regards,
	Jacek

-- 
Jacek Cyprian Wojdel                     J.C.Wojdel at tnw.tudelft.nl
Ceramic Membrane Centre, DelftChemTech, 
Delft University of Technology
http://www.dct.tudelft.nl/thepore
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