It is not well clear whether your second run (parallel dimer) is correct. In order to check the validity of the second run, check the spilling parameters, whether they are small enough or not (I would say these parameters should be less than 0.01)<br>
Regards<br>S.J. Hashemifar<br clear="all"><div>======================================<br>Seyed Javad Hashemifar<br>Department of Physics, Isfahan University of Technology<br>84156-83111 Isfahan, Iran<br>Tel: +98 311 391 2375 Fax:+98 311 3912376<br>
Email: <a href="mailto:hashemifar@cc.iut.ac.ir" target="_blank">hashemifar@cc.iut.ac.ir</a><br>Group Homepage: <a href="http://cmsgroup.iut.ac.ir" target="_blank">http://cmsgroup.iut.ac.ir</a><br>Personal Homepage: <a href="http://hashemifar.iut.ac.ir" target="_blank">http://hashemifar.iut.ac.ir</a><br>
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<br><br><div class="gmail_quote">On Thu, Jan 31, 2013 at 7:16 AM, Yusuf Zuntu <span dir="ltr"><<a href="mailto:yzunt@yahoo.com" target="_blank">yzunt@yahoo.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><div style="font-size:14pt;font-family:bookman old style,new york,times,serif"><pre>Dear All,<br>Please help reconcile this. I run PDOS calculations with 4d (P<span style="font-style:italic">d</span>) dimers arranged on the surface<br>
of graphene.<br>a. The <span style="font-size:11.0pt;line-height:115%;font-family:"Times New Roman","serif"">Löwdin </span> charges for <span style="font-weight:bold">perpendicular dimer on Hexagonal site</span>:<br>
<span style="font-weight:bold">top atom</span><br>total charge=10.0581, d=9.3310<br><span style="font-weight:bold">lower atom</span><br>total charge=9.7631, d=9.2231 <br>b. The <span style="font-size:11.0pt;line-height:115%;font-family:"Times New Roman","serif"">Löwdin </span>charges for <span style="font-weight:bold">parallel dimer on Hexagonal site</span>:<br>
<span style="font-weight:bold">top atom</span><br>total charge=0.0613, d=0.0568<br><span style="font-weight:bold">lower atom</span><br>total charge=0.0623, d=0.0571<br>The valence is <i style="font-weight:bold"><span style="font-size:9.0pt;line-height:115%;font-family:"Times New Roman","serif"">4d<sup>9</sup>5s<sup>1</sup></span></i><span style="font-size:9pt;line-height:115%;font-family:"Times New Roman","serif";font-weight:bold"><span> </span></span>in the pseudopotential (pbe.rrkjus). My question here is that,<br>
why is it that the representation lowdin charges is different in the two configurations? or does<br>the parallel configuration directly represent the charge transfer.<br>Thank you in anticipation of your kind response.<span class="HOEnZb"><font color="#888888"><br>
<br>Yusuf Zuntu<br>Postgraduate student<br>University Putra Malaysia<br><br></font></span></pre></div></div><br>_______________________________________________<br>
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