[Pw_forum] band decomposed pdos,

[BARRETEAU Cyrille]

Dear Kapildeb Dolui

I do not think there is a tool doing this in QE, however, from the output of projwfc you can find all the necessary information  to plot the band-structure with variable size spots depending on the weight of the corresponding eigenfunction.

There is a useful option of xmgrace where you can plot a curve from a input format of the type x y w
where w is the corresponding weight (size) of the dot...

So I guess you should write the program yourself that go into the projwfc output and build the appropriate input file for xmgrace....

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 Kapildeb Dolui [doluik at tcd.ie]
Envoyé : vendredi 7 novembre 2014 15:09
À : pw_forum at pwscf.org
Objet : Re: [Pw_forum] band decomposed pdos,

Hi,

I would be greatful if you explain how to plot the band decomposed charge density for each site and orbitals. I do not want to plot in continious energy scale, rather I want plot the pdos (site and orbital) points on top of the bandstructure, so that I can visualize (in the bandstructure) that which atoms and orbital contribute to the bands, for example http://link.aps.org/doi/10.1103/PhysRevB.88.085318

Thanks in advance,

Kapildeb Dolui
Dept. of Physics,
National University of Singapore

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Message: 13
Date: Fri, 7 Nov 2014 02:48:30 -0200
From: Julian Gamboa <laboratorio.superconductividad at gmail.com<mailto:laboratorio.superconductividad at gmail.com>>
Subject: Re: [Pw_forum] band decomposed pDOS
To: PWSCF Forum <pw_forum at pwscf.org<mailto:pw_forum at pwscf.org>>
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yes

2014-11-07 1:47 GMT-02:00 Kapildeb Dolui <doluik at tcd.ie<mailto:doluik at tcd.ie>>:

> Dear PWscf user,
>
> Is it possible to plot  projected density of states (or wave function
> character)  of each band (individually) on each orbital and sites ?
>
> Thanks in advance,
>
> Kapildeb Dolui,
> Research Fellow,
> National University Singapore.
>
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--
....Juli?n Ni?o....
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