[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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20060525/7213bb47/attachment.html
More information about the Wien
mailing list