[xcrysden] General Grid

[Tone Kokalj]

On Tue, 2013-06-11 at 16:07 -0500, Arcesio Castañeda wrote:
> Hello
> 
> I am trying to create a xsf file with 3D periodic data. As xcrysden uses 
> general grids this must be done by defining properly the redundant 
> points, otherwise the atomic positions and the isosurfaces seems to be 
> not properly localized in regard to each other. I could manage to do 
> correctly for one unit cell, but for more than one unit cell it seems 
> more complicated. I know xcrysden can extend the periodic data, given 
> these in a unit cell, but I would like to know how to achieve the same 
> result, when the data for more than one unit cell is directly read from 
> the xsf file.

Treat your supercell as an XSF datagrid cell, which means that you need
to add just the redundant points at the edge of the supercell.

Regards,
-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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