Hi,<div>I don't think you can get 17e for not only Lowdin charge but also others. This estimated charge does not follow the sum rule. I believe the "error" comes from the delocolized charge which can not be well estimated or taken in to account.</div>
<div><br></div><div>D.<br><br><div class="gmail_quote">On Fri, Sep 4, 2009 at 9:59 PM, loc duong ding <span dir="ltr"><<a href="mailto:mambom1902@yahoo.com">mambom1902@yahoo.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
Dear QE users,<br>
<br>
I try to analysis the atomic charge. I found that Lowdin charge analysis can be implemeted by QE. I dod a test with NO2. I get the the result as following:<br>
<br>
Lowdin Charges:<br>
Atom # 1: total charge = 4.5377, s = 1.2595, p = 3.2782,<br>
spin up = 2.4718, s = 0.7016, p = 1.7701,<br>
spin down = 2.0659, s = 0.5578, p = 1.5081,<br>
polarization = 0.4058, s = 0.1438, p = 0.2620,<br>
Atom # 2: total charge = 6.1075, s = 1.7256, p = 4.3818,<br>
spin up = 3.1926, s = 0.8642, p = 2.3284,<br>
spin down = 2.9149, s = 0.8614, p = 2.0534,<br>
polarization = 0.2777, s = 0.0027, p = 0.2749,<br>
Atom # 3: total charge = 6.1113, s = 1.7254, p = 4.3859,<br>
spin up = 3.1939, s = 0.8641, p = 2.3298,<br>
spin down = 2.9174, s = 0.8613, p = 2.0561,<br>
polarization = 0.2765, s = 0.0028, p = 0.2737,<br>
<br>
The strange thing is that the total charge of all atom is ~16.7 instead of 17 in NO2 molecules.<br>
<br>
Can you give me some instructions or explanation to fix this problem?<br>
<br>
I great appreciate your help.<br>
<br>
Sincerely, -----------------------------------------------<br>
Loc Duong Dinh<br>
Ms-Ph.D Student<br>
Sungkyunkwan Advanced Institute of Nanotechnology,<br>
Sungkyunkwan University,<br>
Suwon, 440-746, Korea<br>
Email: <a href="mailto:mambom1902@yahoo.com">mambom1902@yahoo.com</a>, <a href="mailto:ddloc@skku.edu">ddloc@skku.edu</a><br>
<br>
<br>
<br>
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</blockquote></div><br><br clear="all"><br>-- <br>--------------------------------------------------<br>Duy Le<br>PhD Student<br>Department of Physics<br>University of Central Florida.<br>
</div>