<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<meta content="text/html; charset=windows-1252"
http-equiv="Content-Type">
</head>
<body text="#000000" bgcolor="#ffffff">
In all pseudopotentials there are a number of angular momenta for
which the non local part mimic the orthogonality condition with
respect to the removed core electrons.. and there is a local part
that is applied to all angular momenta and can be determined
inverting the pseudo KS eqs for some angular momentum or just
obtained smoothing the AE potential...<br>
<br>
Silicon has s and p core states.. does not have d core states; so s
and p non locality only should be necessary. <br>
In the BHS paper the local part of the potential is computed from
the nodeless 3d orbital.<br>
In Si.pbe-rrkj.UPF the local part is probably obtained smoothing the
AE local potential or anyway there is no projector associated with
it...<br>
<br>
The pdos is another story. Which angular momenta are available in
pdos depends on which atomic wavefunctions are defined... In the
case of Si, 3s and 3p only... so no d pdos.<br>
<br>
pdos have (limited) meaning only when the wavefunctions on which one
is projecting are rather localized .. otherwise results are rather
random.. I think that adding a rather delocalized 3d orbital to the
pseudopotential would not produce very meaningful pdos. <br>
<br>
hope this helps<br>
<br>
stefano<br>
<br>
On 04/01/2011 04:11 PM, xirainbow wrote:
<blockquote
cite="mid:AANLkTi=Gf+93dQr0OtBvq3Z-61frm+P2xGrToUspo1o6@mail.gmail.com"
type="cite">
<pre wrap="">Dear Professor Gabriele Sclauzero:
After reading your thesis, I examine the Si.pbe-rrkj.UPF and find that there
is not d orbital for Si.
This the date in Si.pbe-rrkj.UPF:
______________________________________________________
2 3 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
3S 0 2.00
3P 1 2.00
<PP_BETA>
1 0 Beta L
2 0 Beta L
3 1 Beta L
—————————————————————————————
However, in the table II of Phys. Rev. B 26, 4199 (1982,Pseudopotentials
that work From H to Pu), the configurations used to derive pseudopotential
always have d orbital for all kinds of atoms, including H.
Does this sugguest that there is no pseudopotential for d orbital in
Si.pbe-rrkj.UPF?
Does this sugguest that the pdos of d orbital is always zero based on
Si.pbe-rrkj.UPF?
I am a little confused:(
On Fri, Apr 1, 2011 at 4:04 PM, Gabriele Sclauzero <a class="moz-txt-link-rfc2396E" href="mailto:sclauzer@sissa.it"><sclauzer@sissa.it></a>wrote:
</pre>
<blockquote type="cite">
<pre wrap="">
Il giorno 01/apr/2011, alle ore 07.09, xirainbow ha scritto:
Dear Professor
Thanks for upgrading my position :D
Gabriele Sclauzero:
Thank you for your prompt help.
I read your thesis and benefit a lot from it:)
I'm glad of that, at least all the efforts I put in writing it could be
useful to someone (thanks also to those who corrected the manuscript...)
Cheers,
GS
Thanks again:P
On Thu, Mar 31, 2011 at 7:58 PM, Gabriele Sclauzero <a class="moz-txt-link-rfc2396E" href="mailto:sclauzer@sissa.it"><sclauzer@sissa.it></a>wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Dear Wang,
I remember that I put down a formula for that in my PhD thesis (
<a class="moz-txt-link-freetext" href="http://www.sissa.it/cm/thesis/2010/SclauzeroG_PhDthesis.pdf">http://www.sissa.it/cm/thesis/2010/SclauzeroG_PhDthesis.pdf</a>), if this may
help you (see eq. 2.74 at page 58). I'm sure you could find it in many other
places, though.
I believe there's no such thing as the Rcut you write in your formula
below. As you say, the atomic wavefunctions are built from the radial part
R_nl(r), which is taken from the pseudopotential file, and the spherical
harmonics. However you should not forget that there is also structure factor
which comes from the translation of the nucleus from the origin.
The integral is done in reciprocal space for each k-point, hence a
k-dependence is added to the atomic wavefunction when transforming it to the
G-basis (have a look in PW/atomic_wfc.f90).
The following paper might also be useful to you:
Solid State Communications, Vol. 95, No. 10, pp. 685-690, 1995
HTH
GS
Il giorno 31/mar/2011, alle ore 12.27, xirainbow ha scritto:
Dear all:
I want to know the calculational equation of partial density of
state(PDOS) in QE.
I could not find the equation on any paper. I think it may be:
\int_0^{Rcut} \Psi(\vec r)*R_n(r)*Y_{lm}(\theta,\phi)*r^2 dr d\theta
d\phi.
where the Psi(\vec r) is the KS wave function of solid.
Y_{lm}(\theta,\phi) is the spherical harmonics. R_n(r) is the the radial
wave function of a isolated atom.
If I was right, what is the formation of R_n(r)?
Thanks in advance:)
--
____________________________________
Hui Wang
School of physics, Fudan University, Shanghai, China
_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a>
§ Gabriele Sclauzero, EPFL SB ITP CSEA
* PH H2 462, Station 3, CH-1015 Lausanne*
_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a>
</pre>
</blockquote>
<pre wrap="">
--
____________________________________
Hui Wang
School of physics, Fudan University, Shanghai, China
_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a>
§ Gabriele Sclauzero, EPFL SB ITP CSEA
* PH H2 462, Station 3, CH-1015 Lausanne*
_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a>
</pre>
</blockquote>
<pre wrap="">
</pre>
<pre wrap="">
<fieldset class="mimeAttachmentHeader"></fieldset>
_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a>
</pre>
</blockquote>
<br>
</body>
</html>