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I just remember that many details are contained in the chapter 5
(Nitty gritties).<br>
<br>
Regards<br>
<br>
Xavier<br>
<br>
On 03/14/2012 07:55 PM, Yundi Quan wrote:
<blockquote
cite="mid:CALsd9rgTLzvY2g45JzyMii=qAWyON-kpvziDHPfbCvLQApd_gQ@mail.gmail.com"
type="cite">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
moz-do-not-send="true"
href="mailto:Xavier.Rocquefelte@cnrs-imn.fr">Xavier.Rocquefelte@cnrs-imn.fr</a>></span><br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt
0.8ex; border-left: 1px solid rgb(204, 204, 204);
padding-left: 1ex;">
<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 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
moz-do-not-send="true"
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
moz-do-not-send="true"
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
moz-do-not-send="true"
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 moz-do-not-send="true"
href="mailto:quanyundi@gmail.com"
target="_blank">quanyundi@gmail.com</a><br>
> To: <a moz-do-not-send="true"
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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<font color="#888888">--<br>
Professor Laurence Marks<br>
Department of Materials Science and
Engineering<br>
Northwestern University<br>
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"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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