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

[Sonu Kumar]

I am sorry for asking the question at inappropriate/unsuitable thread.





==========================================
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 8:26 PM, Guido Fratesi <fratesi at mater.unimib.it>wrote:

> Dear Sonu,
> the thread was about the local density of states, not the ELF.
> Guido
>
> On 07/02/2012 03:12 PM, Sonu Kumar wrote:
> > 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 <mailto: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
> >         <mailto:fratesi at mater.unimib.it>>
> >         To: pw_forum at pwscf.org <mailto: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 <mailto:ytaghipour at aeoi.org.ir>
> >          >
> >
> <javascript:top.openWin('/WorldClient.dll?Session=QQUMKJC&View=Compose&New=Yes&To=ytaghipour%
> 40aeoi.org.ir
> >         <http://40aeoi.org.ir>','Compose',800,600,'yes');>
> >          > Phone: +98 (0) 21 82064556
> >          > -----------------------------------------------------------
> >          >
> >          >
> >          > _______________________________________________
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> >
> >         --
> >         Guido Fratesi
> >
> >         Dipartimento di Scienza dei Materiali
> >         Universita` degli Studi di Milano-Bicocca
> >         via Cozzi 53, 20125 Milano, Italy
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> >
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> >
> >
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>
> --
> Guido Fratesi
>
> Dipartimento di Scienza dei Materiali
> Universita` degli Studi di Milano-Bicocca
> via Cozzi 53, 20125 Milano, Italy
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