[xcrysden] Want to extract the 2D charge density based on a 3d Charge density datagrid by using XCrySDen automatically.

[Tone Kokalj]

On Tue, 2008-12-09 at 18:29 +0800, hongyi.zhao at gmail.com wrote:
> Dear Tone,
> 
> In my case, I can easily get the 3d Charge density datagrid for  XCrySDen, but currently, 
> the XCrySDen can only give me the iso-surfaces of Charge density on three basal cystal planes. 
> If I can let XCrySDen extract a specific 2D charge density alone a specific plane based on a 3d 
> Charge density datagrid used by XCrySDen, it should be a wonderful thing for me.  
> Would you like give me some hints on this? 

This is currently not possible. But it would be a very useful feature.
I will think about it for the future releases.

In the meantime, perhaps the easiest thing would be to write, say, a
standalone fotran program that reads the 3D XSF datagrid and interpolate
a 2D datagrid on the specified plane, then you load this 2D datagrid
into xcrysden.

Regards, Tone
-- 
Tone Kokalj <tone.kokalj at ijs.si>
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel:
+386-1-477-3523 // fax:+386-1-477-3822)