[Pw_forum] D-band center calcaulation

[BARRETEAU Cyrille]

You don't even have to do do any programming.  Just use xmgrace that can integrate your d-DOS curve.

ed=\int End(E)dE /\int nd(E)dE

You can also get the mean width of the d-DOS etc...

Wd=\int (E-Ed)^2nd(E)dE

cyrille

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Cyrille Barreteau
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________________________________
De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part de Stefano Baroni [baroni at sissa.it]
Envoyé : jeudi 25 septembre 2014 14:00
À : PWSCF Forum
Objet : Re: [Pw_forum] D-band center calcaulation

You just compute the DOS projected on the relevant d orbital, and than compute it first moment … SB

On 15 Sep 2014, at 22:55, Muhammad Adnan <adnansaqlain at gmail.com<mailto:adnansaqlain at gmail.com>> wrote:

Hi everyone
I am posting this question for someone to help.
how can i calculate D-band center? what sort of calculations i need to do.

Adnan
doctoral student
UFJF, MG, Brazil
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Stefano Baroni -  SISSA, Trieste - http://stefano.baroni.me<http://stefano.baroni.me/>, stefanobaroni (skype)

Le monde ne sera sauvé, s'il peut l'être, que par des insoumis [André Gide]

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