[xcrysden] a question about isovalue

[mohnish pandey]

Thanks a lot dear Hande! Now my doubt is clear.

On Tue, May 18, 2010 at 11:59 AM, hande ustunel <ustunel at metu.edu.tr> wrote:

> 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
>
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-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey
Y6927262,4th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
+919235721300
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