[Pw_forum] how to specify atoms in a plane by XCrySDen?

[Tone Kokalj]

On Mon, 2005-06-06 at 07:32 -0400, Eduardo Ariel Menendez P wrote:
> Dear Mahmoud,
> There is an example of what you need (and so do I) in the Picture Gallery
> (see http://www.xcrysden.org/Pictures.html). However, I am afraid that
> this feature works only in combination with CRYSTAL.

That is correct, but it also works for WIEN2k, and here one can do some
trick to get an arbitrary plane displayed (the WIEN2k is not needed to get
that done).

The recipe is the following:

1. display your structure

2. save your structure as WIEN2k struct file
   (File-->Save WIEN2k Struct File)
    [[ lets say we save in myfile.struct. Then we need to create a
        myfile/ directory and copy the myfile.struct into it. ]]

3. execute: xcrysden --wien_density myfile/

4. select "2D Density plot". A control window for selection
   of plane will appear. Select the plane you want, and print the
   picture.

Best regards, Tone