Thanks a lot dear Hande! Now my doubt is clear.<br><br><div class="gmail_quote">On Tue, May 18, 2010 at 11:59 AM, hande ustunel <span dir="ltr"><<a href="mailto:ustunel@metu.edu.tr">ustunel@metu.edu.tr</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Dear Mohnish,<br>
<br>
In order to plot the charge density in its entirety one would need to draw<br>
a plot in four dimensions. You can see this if you think of the charge<br>
density as a function dependent on thre variables, namely x,y and z. In<br>
order to circumvent this you can ask XCrysDen to collect all the points at<br>
which the density has a single specific value, the isovalue, and connect<br>
them through a three-dimensional plot. To put it more mathetically you are<br>
solving for the equation<br>
<br>
rho(x,y,z)=C<br>
<br>
where C is your isovalue. It has nothing to do with the system being<br>
converged or not. By changing your isovalue you are simply changing C in<br>
the above equation and thus obtaining a different solution each time.<br>
<br>
Hope this helps,<br>
Hande Toffoli<br>
<div class="im"><br>
On Tue, 18 May 2010, mohnish pandey wrote:<br>
<br>
> Dear Chen,<br>
> I meant to say that charge density distribution after<br>
> relaxing the structure should be unchanged , I did not mean that it will<br>
be<br>
> uniform throughout the structure, I have the question that how this<br>
> distribution is changing bu changing the "isovalue". Please let me know<br>
if I<br>
> have not made my statement clear.<br>
><br>
> Thanks alot<br>
><br>
<br>
<br>
</div><font color="#888888">--<br>
Hande Toffoli<br>
Department of Physics<br>
Office 439<br>
Middle East Technical University<br>
Ankara 06531, Turkey<br>
Tel : +90 312 210 3264<br>
<a href="http://www.physics.metu.edu.tr/~hande" target="_blank">http://www.physics.metu.edu.tr/~hande</a><br>
</font><div><div></div><div class="h5"><br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Regards,<br>MOHNISH,<br>-----------------------------------------------------------------<br>Mohnish Pandey<br>Y6927262,4th Year dual degree student,<br>Department of Chemical Engineering,<br>
IIT KANPUR, UP, INDIA<br>+919235721300<br>-----------------------------------------------------------------<br>