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<div>Dear Guido,</div>
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<div>thanks for your consideration and good comments<br />
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<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 <fratesi@mater.unimib.it><br />
To: pw_forum@pwscf.org<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: ytaghipour@aeoi.org.ir<br />
>
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/>
> Phone: +98 (0) 21 82064556<br />
> -----------------------------------------------------------<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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