Hi,<br><br>Thanks for ur previous reply, but i think this will work if the two atoms considered are of different types. Actually i m working on ZnO and I am substituting two O atoms with two N atoms and hence ,want to consider the magnetic interaction between them..So how to proceed in that case coz I have to consider ferromagnetic and antiferromagnetic spin alignments for the two N atoms only..<br>
<br>Thanks,<br><br>sincerely,<br>
Miss Kajal<br>(UTA)(University of Delhi)<br><br><br><div class="gmail_quote">On Wed, Nov 4, 2009 at 1:39 PM, Mighfar Imam <span dir="ltr"><<a href="mailto:mighfar@jncasr.ac.in">mighfar@jncasr.ac.in</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">You can specify equal but opposite (-ve) values of<br>
starting_magnetization(i) for the two atoms to cosider antiferromagnetic<br>
interaction.<br>
<br>
<br>
Mighfar Imam<br>
PhD Student,<br>
Theoretical Sciences Unit,<br>
Jawaharlal Nehru Center for<br>
Advanced Scientific Research,<br>
Jakkur, Bangalore-64, India.<br>
Ph.(Lab.) +91 -(80) 22082835<br>
Cell: +919480336087<br>
<br>
<br>
kajal jindal<br>
<div><div></div><div class="h5">> Hi,<br>
><br>
> I am trying to study the magnetic interaction between two atoms...and I<br>
> want<br>
> to determine the stability of the ferromagnetic versus antiferromagnetic<br>
> state..So for this, I need to calculate the total energies corresponding<br>
> to<br>
> both ferromagnetic and antiferromagnetic spin alignments...So.can anyone<br>
> guide me how to calculate the energy by specifying the spin alignments..?<br>
><br>
> sincerely,<br>
> Miss Kajal<br>
> (UTA)(University of Delhi)<br>
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