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<p>Without knowing your system, it is impossible to comment on
whether the concept of local charge exists, meaningfully. Can you
specify your system?</p>
<p>For example, there is no such thing as a widely-accepted method
to calculate local charge because the concept of local charge does
not exist, rigorously. No law of physics demands that electrons
are "owned" by a certain atom (Coulomb's law neither knows nor
cares about the human concept of atoms). In some cases, electrons'
positions happen to be relatively localized (like, say average
organic molecules), and the term has more meaning. If we are
talking about a highly delocalized system, the term has no meaning
(because the electrons don't "belong" to anyone).<br>
</p>
<br>
<div class="moz-cite-prefix">On 8/11/18 3:25 PM, Comer, Benjamin M
wrote:<br>
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<p><span style="font-size:12.0pt;color:black">Mr. Hosseini,<o:p></o:p></span></p>
<p><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
<p><span style="font-size:12.0pt;color:black">I am not sure what
type the local charges and magnetizations QE prints by
default, but you should use a widely accepted method to
calculate local charges, such as Bader analysis. I should
note that there is no “correct” way to calculate a local
charge. However, there are many ways to calculate charges
developed by the community, each with it’s own drawbacks
(see Wikipedia link below.) I’d recommend using Bader
charges, DDEC6, or the lowden charges printed out from the
projwfc.x code in the quantum espresso suite(links below.)<o:p></o:p></span></p>
<p><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
<p><span style="font-size:12.0pt;color:black"><a
href="https://en.wikipedia.org/wiki/Partial_charge"
moz-do-not-send="true">https://en.wikipedia.org/wiki/Partial_charge</a><o:p></o:p></span></p>
<p><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
<p><span style="font-size:12.0pt;color:black"><a
href="http://theory.cm.utexas.edu/henkelman/code/bader/"
moz-do-not-send="true">http://theory.cm.utexas.edu/henkelman/code/bader/</a><o:p></o:p></span></p>
<p><span style="font-size:12.0pt;color:black"><a
href="https://sourceforge.net/projects/ddec/files/"
moz-do-not-send="true">https://sourceforge.net/projects/ddec/files/</a><o:p></o:p></span></p>
<p><span style="font-size:12.0pt;color:black"><a
href="http://phya.snu.ac.kr/%7Enmcuong/board/physics/INPUT_PROJWFC.html"
moz-do-not-send="true">http://phya.snu.ac.kr/~nmcuong/board/physics/INPUT_PROJWFC.html</a><o:p></o:p></span></p>
<p><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
<p><span style="font-size:12.0pt;color:black">Hope it helps,<o:p></o:p></span></p>
<p><span style="font-size:12.0pt;color:black">Ben Comer<o:p></o:p></span></p>
<p><span style="font-size:12.0pt;color:black">Georgia Tech<o:p></o:p></span></p>
<p><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
<p><span style="font-size:12.0pt;color:black">>Dear All<o:p></o:p></span></p>
<p><span style="font-size:12.0pt;color:black">><o:p> </o:p></span></p>
<p><span style="font-size:12.0pt;color:black">>I need to
compute local charge of atoms in my unit cell. As I checked,
the output of SCF provides local charge with the
corresponding >magnetization. The numbers are confusing.
How can I compute the local charge?<o:p></o:p></span></p>
<p><span style="font-size:12.0pt;color:black">><o:p> </o:p></span></p>
<p><span style="font-size:12.0pt;color:black">>M.R.Hosseini<o:p></o:p></span></p>
<p><span style="font-size:12.0pt;color:black">>Tarbiat
Modares University, Department of Chemistry, Iran<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<pre class="moz-signature" cols="72">--
Dr. Robert Molt Jr.
<a class="moz-txt-link-abbreviated" href="mailto:r.molt.chemical.physics@gmail.com">r.molt.chemical.physics@gmail.com</a></pre>
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