[xcrysden] Conventional Unit Cell

[Tone Kokalj]

On Mon, 2006-04-10 at 11:45 -0700, Chang'e Weng wrote:
> Dear All,
>  
> I have been trying to visualize conventional unit cell through
> xcrysden. I did LMTO (ELF) calculation and used xsfConvert to convert
> to xcrysden file. However, I can only get primitive unit cell and I am
> not able to visualize conventional unit cell by using the button in
> Display menu. I would be appreciate if you could give me some
> suggestion on it.

xcrysden can show conventional cells only when the CONVVEC section is
present in the XSF file. ( see
http://www.xcrysden.org/doc/XSF.html#__toc__4 )

Please see your XSF file: if the CONVVEC section is missing in your XSF
file, and you know some suitable/compatible convetional lattice vectors,
then you can add them to XSF file. By doing this xcrysden can show the
structure in both primitive and convetional settings. Note that the
property (ELF is your case) will be displayed only in the "box" for
which the property has been calculated (as defined by the
***_DATAGRID_*** section of XSF file).

Regards, Tone