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

[Yosuke Kanai]

Dear Tone.

While I was following the procedure you described below from axsf file,
I encountered an error when I was saving it as WIEN struct file, saying

ERROR while executing "nn" program;
ERROR Code: please specify nn-bondlength factor: (usually=2)

I have not been able to figure this out.
Do you know what I must to do in this case ?

Thanks in advance,

Yosuke




Tone Kokalj wrote:

>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
>
>
>
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