Thanks for you recommendation. I did read the book. But I did not find how it is implemented. I mean how to choose the cutoff, how to do the integrals, etc.<div><br></div><div><br></div><div>Yundi<br><br><div class="gmail_quote">
2012/3/14 Rocquefelte <span dir="ltr"><<a href="mailto:Xavier.Rocquefelte@cnrs-imn.fr">Xavier.Rocquefelte@cnrs-imn.fr</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<u></u>
<div bgcolor="#ffffff" text="#000000">
The book of David Singh explains many of these details in a very
nice manner. <br>
<br>
"Planewaves, Pseudopotentials, and the LAPW Method"<br>
<br>
Best Regards<br>
<br>
Xavier<div><div></div><div class="h5"><br>
<br>
<br>
On 03/14/2012 07:33 PM, Yundi Quan wrote:
<blockquote type="cite">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" target="_blank">L-marks@northwestern.edu</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);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" target="_blank">nazmaikram@hotmail.com</a>>:<br>
<div>
<div>> 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" target="_blank">quanyundi@gmail.com</a><br>
> To: <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">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>
</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" target="_blank">1-847-491-3996</a><br>
"Research is to see what everybody else has seen, and to
think what<br>
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