<div>Dear all QE users and Prof. Guido Fratesi,</div><div><br></div><div>I have a doubt...</div><div>Electron localization function calculations does not make</div><div>much sense when using ultra-soft pseudopotentials. </div>
<div><br></div><div>Is it true? although USPP takes into account the charge removal due to smoothness of pseudo states by adding augmentation charges.</div><div><br></div><div>regards,</div><div>sonu</div><div><br></div>
<div>==========================================</div>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 6:16 PM, Yavar Taghipour Azar <span dir="ltr"><<a href="mailto:ytaghipour@aeoi.org.ir" target="_blank">ytaghipour@aeoi.org.ir</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><font style="font-family:tahoma;font-size:10pt">
<div>Dear Guido,</div>
<div> </div>
<div>thanks for your consideration and good comments<br>
</div>
</font><br>
</div><div class="HOEnZb"><div class="h5">
<blockquote style="border-left:#000000 2px solid;padding-left:5px;padding-right:0px;margin-left:5px;margin-right:0px">-----Original
Message-----<br>
From: Guido Fratesi <<a href="mailto:fratesi@mater.unimib.it" target="_blank">fratesi@mater.unimib.it</a>><br>
To: <a href="mailto:pw_forum@pwscf.org" target="_blank">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 subject)<br>
<br>
<div style="font-family:monospace,courier new,courier">Dear Yavar,<br>
<br>
you are going to miss the contribution of the augmentation charge to the <br>
|psi|^2. That is not important if you are interested in spacial regions <br>
far from any atom (small or zero overlap with the augmentation spheres); <br>
that might instead be important if you want a quantitative 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 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 for
them;<br>
> especially, I want to investigate contribution of different parts of
cell<br>
> near the band edges.<br>
> I have used Ultra-soft Pseudopotentials in my calculations. By
considering<br>
> that augmentation charge contribution is not included in local dos<br>
> calculations, is that led to losing some information about
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>
> Email: <a href="mailto:ytaghipour@aeoi.org.ir" target="_blank">ytaghipour@aeoi.org.ir</a><br>
>
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><br>
><br>
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-- <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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