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

[Guido Fratesi]

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>
>          >
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>         <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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-- 
Guido Fratesi

Dipartimento di Scienza dei Materiali
Universita` degli Studi di Milano-Bicocca
via Cozzi 53, 20125 Milano, Italy