[Wien] How to select plane using Xcrysden

[Nandan Tandon]

The documentation for xcrysden is available at the following site:
http://www.xcrysden.org/doc/wien.html

It would help you solve most of your querries.

Regards,

Nandan.


On Thu, 25 May 2006, John Appleton wrote:

> Dear all,
>  I tried to use xcrysden to select three atoms to be used to
>  generate a plane for plotting the electron spin density.
>  But I'm getting totally confused about how to select
>  the parameters. I explain my problem step by step.
>
>  (1) I began with  the command: xcrysden --wien_density directory_name
>
>  (2) Xcrysden window opened and asked if I want 2D or 3D. I selected 2D.
>
>  (3) After I select 2D a window pops up and tells me specify grid resolution
>
>  This where I begin to get confused. How do you choose the following
>
>  * Number of points along one grid segment
>  * Resolution in Angstrom/Bohr
>  * Degree of Bicubic spline interpolation
>
>  * Select Plane for property evaluation
>
>     * Three-atoms spanning paralleogram selection
>        AB Margin
>        CD Margin
>        AD Margin
>        BC Margin
>    * Atom Center selection
>
>  How does one select the necessary parameters
>  (approximately idea will be very helpful)  get case.in5
>  (for example the one in the user guide).
>  I have tried different combinations and I keep getting
>  so huge numbers in case.in5
>  I also want to know if there a userguide for Xcrysden.
>  The command "xcrysden --help" does not help much.
>
>  I thank you all in advance and will gladly appreciate
>  any help from all you kind and generous people.
>

-- 
******************************************************************************
Nandan Tandon
Research Student
Department of Physics,
University of Pune			Mob:(0)9423018605
Pune-411007                             Tel.(O)+91-20-25692678 ext 426
MAHARASHTRA, INDIA.                     Fax.(O)+91-20-25691684
******************************************************************************