[xcrysden] a question about isovalue

[hande ustunel]

Dear Mohnish,

In order to plot the charge density in its entirety one would need to draw
a plot in four dimensions. You can see this if you think of the charge
density as a function dependent on thre variables, namely x,y and z. In
order to circumvent this you can ask XCrysDen to collect all the points at
which the density has a single specific value, the isovalue, and connect
them through a three-dimensional plot. To put it more mathetically you are
solving for the equation

         rho(x,y,z)=C

where C is your isovalue. It has nothing to do with the system being
converged or not. By changing your isovalue you are simply changing C in
the above equation and thus obtaining a different solution each time.

Hope this helps,
Hande Toffoli

On Tue, 18 May 2010, mohnish pandey wrote:

> Dear Chen,
>                  I meant to say that charge density distribution after
> relaxing the structure should be unchanged , I did not mean that it will 
be
> uniform throughout the structure, I have the question that how this
> distribution is changing bu changing the "isovalue". Please let me know 
if I
> have not made my statement clear.
>
> Thanks alot
>


--
Hande Toffoli
Department of Physics
Office 439
Middle East Technical University
Ankara 06531, Turkey
Tel : +90 312 210 3264
http://www.physics.metu.edu.tr/~hande