<div>Dear Padmaja,</div>
<div> In my experience your first approach is required to do the AF calculations, in addition you need to specify multiplicity or nelup and down (depending on which QE version you are using). If you only use the second approach alone your magnetic center may result a Lowdin population of 0 ( at least I have seen for homo valence systems). Again to confirm AF states please do Lowdin analysis. </div>
<div> Hope this will be helpful.</div>
<div> Regards,</div>
<div> Shruba Gangopadhyay</div>
<div> </div>
<div><br><br> </div>
<div class="gmail_quote">On Thu, Jan 13, 2011 at 12:55 AM, Padmaja Patnaik <span dir="ltr"><<a href="mailto:padmaja_patnaik@yahoo.co.uk">padmaja_patnaik@yahoo.co.uk</a>></span> wrote:<br>
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<td valign="top">Dear All<br><br>For an anti-ferromagnetic calculation to run in QE which of the following way is more correct.<br>1. specify different values of starting magnetization for different atoms in the compound. I mean one positive and one negative value.<br>
<br>2. specifying the nelup and neldown.<br><br>Thanks and regards<br>Padmaja Patnaik<br>Research Scholar<br>Dept of Physics<br>IIT Bombay<br>Mumbai, India</td></tr></tbody></table><br><br>_______________________________________________<br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Shruba Gangopadhyay<br>PhD candidate<br>Department of Chemistry, NanoScience Technology Center<br>12424 Research Parkway, Suite 400<br>University of Central Florida<br>
Orlando, FL-32826<br>'friendship doubles joys and reduces sorrows by half' (Francis Bacon).<br>