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

[Yavar Taghipour Azar]

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
> 
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> Phone: +98 (0) 21 82064556
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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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