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<div><font style="font-family: tahoma; font-size: 10pt">
<div>Dear Guido,<br />
<div>When we use projwfc.x program to calculation of projected dos,
summation on the all of projected dos on the all of atoms in unit cell, is
in good agreement by total dos. But when we divide the unit cell into 2
parts and we use projwfc.x for calculation of local dos, the sum of two
local dos columns is smaller than total dos.</div>
<div>I will be very grateful ifyou can give me a suggestion or reference for
more information about the origin of the difference between result of local
dos and summation of projected dos in the same volume.</div>
<div> </div>
<div>PS: I want to compare total and adsorbate-projected density of states,
which one is correct method; summation over all projected dos on adsorbate
atoms or calculation of local dos for the box which contains all of the
atoms of adsorbate?</div>
<div> </div>
</div>
</font>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="javascript:top.openWin('/WorldClient.dll?Session=XTSWCPK&View=Compose&New=Yes&To=ytaghipour%40aeoi.org.ir','Compose',800,600,'yes');">
ytaghipour@aeoi.org.ir</a><br />
Phone: +98 (0) 21 82064556<br />
-----------------------------------------------------------<br />
<br />
</div>
<div> </div>
<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 16:56:10 +0200<br />
Subject: [***SPAM*** Score/Req: 10.00/5.0] Re: [Pw_forum] [***SPAM***
Score/Req: 10.00/5.0] Re: (no subject)<br />
<br />
<div style="font-family: monospace, courier new, courier">Dear Sonu,<br />
the thread was about the local density of states, not the ELF.<br />
Guido<br />
<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 target="_blank" href="http://www.iitd.ac.in/">
http://www.iitd.ac.in/</a><br />
> ==========================================<br />
><br />
><br />
><br />
> On Mon, Jul 2, 2012 at 6:16 PM, Yavar Taghipour Azar<br />
> <ytaghipour@aeoi.org.ir <mailto:ytaghipour@aeoi.org.ir>>
wrote:<br />
><br />
> Dear Guido,<br />
> thanks for your consideration and good comments<br />
><br />
> -----Original Message-----<br />
> From: Guido Fratesi
<fratesi@mater.unimib.it<br />
>
<mailto:fratesi@mater.unimib.it>><br />
> To: pw_forum@pwscf.org
<mailto: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<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 />
> > Email: ytaghipour@aeoi.org.ir
<mailto:ytaghipour@aeoi.org.ir><br />
> ><br />
>
<javascript:top.openWin('/WorldClient.dll?Session=QQUMKJC&View=Compose&New=Yes&To=ytaghipour%40aeoi.org.ir<br
/>
> <<a target="_blank"
href="http://40aeoi.org.ir">http://40aeoi.org.ir</a>
>','Compose',800,600,'yes');><br />
> > Phone: +98 (0) 21 82064556<br />
> >
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> ><br />
> ><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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