[Pw_forum] [***SPAM*** Score/Req: 10.00/5.0] Re: [***SPAM*** Score/Req: 10.00/5.0] Re: (no subject)
Yavar Taghipour Azar
ytaghipour at aeoi.org.ir
Tue Jul 3 07:08:12 CEST 2012
Dear Guido,
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.
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.
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?
Thanks in advance.
-------------------------------------------
Yavar Taghipour Azar
PhD Student
Physics Group, AEOI
Tehran-Iran
Email: ytaghipour at aeoi.org.ir
Phone: +98 (0) 21 82064556
-----------------------------------------------------------
-----Original Message-----
From: Guido Fratesi <fratesi at mater.unimib.it>
To: pw_forum at pwscf.org
Date: Mon, 02 Jul 2012 16:56:10 +0200
Subject: [***SPAM*** Score/Req: 10.00/5.0] Re: [Pw_forum] [***SPAM***
Score/Req: 10.00/5.0] Re: (no subject)
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
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