<div>I am sorry for asking the question at inappropriate/unsuitable thread.</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br clear="all">==========================================<br>Sonu Kumar<br>
Phd Student,Physics Department<br>Indian Institute of Technology ,Delhi-110016, India<br>web:-<a href="http://www.iitd.ac.in/" target="_blank">http://www.iitd.ac.in/</a><br>
==========================================<br><br>
<br><br><div class="gmail_quote">On Mon, Jul 2, 2012 at 8:26 PM, Guido Fratesi <span dir="ltr"><<a href="mailto:fratesi@mater.unimib.it" target="_blank">fratesi@mater.unimib.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Sonu,<br>
the thread was about the local density of states, not the ELF.<br>
Guido<br>
<div class="im"><br>
On 07/02/2012 03:12 PM, Sonu Kumar wrote:<br>
> Dear all QE users and Prof. Guido Fratesi,<br>
><br>
> I have a doubt...<br>
> Electron localization function calculations does not make<br>
> much sense when using ultra-soft pseudopotentials.<br>
><br>
> Is it true? although USPP takes into account the charge removal due<br>
> to smoothness of pseudo states by adding augmentation charges.<br>
><br>
> regards,<br>
> sonu<br>
><br>
> ==========================================<br>
> Sonu Kumar<br>
> Phd Student,Physics Department<br>
> Indian Institute of Technology ,Delhi-110016, India<br>
> web:-<a href="http://www.iitd.ac.in/" target="_blank">http://www.iitd.ac.in/</a><br>
> ==========================================<br>
><br>
><br>
><br>
> On Mon, Jul 2, 2012 at 6:16 PM, Yavar Taghipour Azar<br>
</div><div class="im">> <<a href="mailto:ytaghipour@aeoi.org.ir">ytaghipour@aeoi.org.ir</a> <mailto:<a href="mailto:ytaghipour@aeoi.org.ir">ytaghipour@aeoi.org.ir</a>>> wrote:<br>
><br>
> Dear Guido,<br>
> thanks for your consideration and good comments<br>
><br>
> -----Original Message-----<br>
> From: Guido Fratesi <<a href="mailto:fratesi@mater.unimib.it">fratesi@mater.unimib.it</a><br>
</div><div><div class="h5">> <mailto:<a href="mailto:fratesi@mater.unimib.it">fratesi@mater.unimib.it</a>>><br>
> To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a> <mailto:<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
> Date: Mon, 02 Jul 2012 14:39:11 +0200<br>
> Subject: [***SPAM*** Score/Req: 10.00/5.0] Re: [Pw_forum] (no<br>
> subject)<br>
><br>
> Dear Yavar,<br>
><br>
> you are going to miss the contribution of the augmentation<br>
> charge to the<br>
> |psi|^2. That is not important if you are interested in spacial<br>
> regions<br>
> far from any atom (small or zero overlap with the augmentation<br>
> spheres);<br>
> that might instead be important if you want a quantitative<br>
> analysis in<br>
> the atomic region. For the latter, however, the analysis of the<br>
> atom-projected DOS could be much more useful (or you could<br>
> implement<br>
> augmentation charge contributions).<br>
><br>
> PS please write to the list only, not to personal addresses.<br>
><br>
> Guido<br>
><br>
><br>
> On 07/02/2012 02:26 PM, Yavar Taghipour Azar wrote:<br>
> ><br>
> > Dear QE users<br>
> ><br>
> > I want to divide my case to some boxes and analyze local dos<br>
> for them;<br>
> > especially, I want to investigate contribution of different<br>
> parts of cell<br>
> > near the band edges.<br>
> > I have used Ultra-soft Pseudopotentials in my calculations.<br>
> By considering<br>
> > that augmentation charge contribution is not included in<br>
> local dos<br>
> > calculations, is that led to losing some information about<br>
> electronic<br>
> > structure?<br>
> ><br>
> > Thanks in advance.<br>
> ><br>
> ><br>
> > -------------------------------------------<br>
> > Yavar Taghipour Azar<br>
> > PhD Student<br>
> > Physics Group, AEOI<br>
> > Tehran-Iran<br>
> ><br>
</div></div>> > Email: <a href="mailto:ytaghipour@aeoi.org.ir">ytaghipour@aeoi.org.ir</a> <mailto:<a href="mailto:ytaghipour@aeoi.org.ir">ytaghipour@aeoi.org.ir</a>><br>
> ><br>
> <javascript:top.openWin('/WorldClient.dll?Session=QQUMKJC&View=Compose&New=Yes&To=ytaghipour%<a href="http://40aeoi.org.ir" target="_blank">40aeoi.org.ir</a><br>
> <<a href="http://40aeoi.org.ir" target="_blank">http://40aeoi.org.ir</a>>','Compose',800,600,'yes');><br>
<div class="im">> > Phone: +98 (0) 21 82064556<br>
> > -----------------------------------------------------------<br>
> ><br>
> ><br>
> > _______________________________________________<br>
> > Pw_forum mailing list<br>
</div>> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> <mailto:<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>
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> ><br>
><br>
> --<br>
> Guido Fratesi<br>
><br>
> Dipartimento di Scienza dei Materiali<br>
> Universita` degli Studi di Milano-Bicocca<br>
> via Cozzi 53, 20125 Milano, Italy<br>
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<br>
--<br>
Guido Fratesi<br>
<br>
Dipartimento di Scienza dei Materiali<br>
Universita` degli Studi di Milano-Bicocca<br>
via Cozzi 53, 20125 Milano, Italy<br>
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