Hi, Thanks for you reply.<div>By external potential, I mean the sum of the Coulomb potential of both nucleus and the electrons. Such a Coulomb potential is constructed by solving Poisson equation. Is there any technique reports explaining how this is done? (How the potential is constructed and how the Poisson equation is solved?) If not, I will have to look at the code itself and figure it out.</div>
<div><br></div><div><br></div><div><br></div><div><br></div><div>Yundi<br><br><div class="gmail_quote">On Tue, Mar 13, 2012 at 6:20 AM, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">When you ask (in the original question) "How is the external potential<br>
chosen inside the Muffin-Tin sphere" what exactly do you mean?<br>
<br>
Probably the answer is that it is the sum of the Coulomb potential<br>
from the nucleus, the Coulomb potential from the electrons (both<br>
inside and outside the muffin tin) as well as the<br>
exchange-correllation potential for your choice of functional -- this<br>
is what is used to solve the KS equations. The notes by S.Cottenier in<br>
the textbook section <a href="http://www.wien2k.at/reg_user/textbooks/" target="_blank">http://www.wien2k.at/reg_user/textbooks/</a> may be<br>
useful. Additional terms are included for LDA+U, exact-exchange and<br>
spin-orbit coupling.<br>
<br>
If you meant by "external potential" some other type of potential<br>
(e.g. a ramp) applied to the system as a whole, please see the<br>
user-guide for details of what can be applied.<br>
<br>
2012/3/12 Nazma Ikram <<a href="mailto:nazmaikram@hotmail.com">nazmaikram@hotmail.com</a>>:<br>
<div><div></div><div class="h5">> The external potential means external to the muffin tin sphere.<br>
><br>
> ________________________________<br>
> Date: Sat, 10 Mar 2012 15:39:22 -0800<br>
> From: <a href="mailto:quanyundi@gmail.com">quanyundi@gmail.com</a><br>
> To: <a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br>
> Subject: [Wien] external potential inside the muffin-tin sphere<br>
><br>
> Dear Sir/Madam,<br>
> How is the external potential chosen inside the Muffin-Tin sphere. Is it<br>
> just the Coulomb potential due to the ion?<br>
><br>
><br>
><br>
><br>
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><br>
<br>
<br>
<br>
</div></div><font color="#888888">--<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> <a href="tel:1-847-491-3996" value="+18474913996">1-847-491-3996</a><br>
"Research is to see what everybody else has seen, and to think what<br>
nobody else has thought"<br>
Albert Szent-Gyorgi<br>
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