[Pw_forum] [***SPAM*** Score/Req: 10.00/5.0] Re: (no subject)

[Sonu Kumar]

Dear all QE users and Prof. Guido Fratesi,

I have a doubt...
Electron localization function calculations does not make
much sense when using ultra-soft pseudopotentials.

Is it true? although USPP takes into account the charge removal due
to smoothness of pseudo states  by adding augmentation charges.

regards,
sonu

==========================================
Sonu Kumar
Phd Student,Physics Department
Indian Institute of Technology ,Delhi-110016, India
web:-http://www.iitd.ac.in/
==========================================



On Mon, Jul 2, 2012 at 6:16 PM, Yavar Taghipour Azar <ytaghipour at aeoi.org.ir
> wrote:

>  Dear Guido,
>
> thanks for your consideration and good comments
>
>
>
>
> -----Original Message-----
> From: Guido Fratesi <fratesi at mater.unimib.it>
> To: pw_forum at pwscf.org
> Date: Mon, 02 Jul 2012 14:39:11 +0200
> Subject: [***SPAM*** Score/Req: 10.00/5.0] Re: [Pw_forum] (no subject)
>
> Dear Yavar,
>
> you are going to miss the contribution of the augmentation charge to the
> |psi|^2. That is not important if you are interested in spacial regions
> far from any atom (small or zero overlap with the augmentation spheres);
> that might instead be important if you want a quantitative analysis in
> the atomic region. For the latter, however, the analysis of the
> atom-projected DOS could be much more useful (or you could implement
> augmentation charge contributions).
>
> PS please write to the list only, not to personal addresses.
>
> Guido
>
>
> On 07/02/2012 02:26 PM, Yavar Taghipour Azar wrote:
> >
> > Dear QE users
> >
> > I want to divide my case to some boxes and analyze local dos for them;
> > especially, I want to investigate contribution of different parts of cell
> > near the band edges.
> > I have used Ultra-soft Pseudopotentials in my calculations. By
> considering
> > that augmentation charge contribution is not included in local dos
> > calculations, is that led to losing some information about electronic
> > structure?
> >
> > Thanks in advance.
> >
> >
> > -------------------------------------------
> > Yavar Taghipour Azar
> > PhD Student
> > Physics Group, AEOI
> > Tehran-Iran
> >
> > Email: ytaghipour at aeoi.org.ir
> >
> <javascript:top.openWin('/WorldClient.dll?Session=QQUMKJC&View=Compose&New=Yes&To=ytaghipour%
> 40aeoi.org.ir','Compose',800,600,'yes');>
> > Phone: +98 (0) 21 82064556
> > -----------------------------------------------------------
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
> --
> Guido Fratesi
>
> Dipartimento di Scienza dei Materiali
> Universita` degli Studi di Milano-Bicocca
> via Cozzi 53, 20125 Milano, Italy
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
>  http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120702/d7a84331/attachment.html>