[Wien] How to select plane using Xcrysden

John Appleton banger_deep at yahoo.com
Thu May 25 20:44:07 CEST 2006


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.
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