[Pw_forum] band decomposed pdos,

[Sclauzero Gabriele]

You might try to use the latest development version of plotband.x available through the SVN server:
http://qe-forge.org/gf/project/q-e/scmsvn/?action=AccessInfo
Now it can combine the data from bands.x and projwfc.x to assign a projection-dependent weight to each epsilon_k,v in the band structure plot.
It is still undocumented, however the example contained in PP/examples/example05/ should show how to use it.

HTH

GS



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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Dr. Gabriele Sclauzero
Materials Theory (D_MATL)
ETH Zurich, HIT G 43.2
Wolfgang-Pauli-Str. 27
8093 Zürich, Switzerland

Phone +41 44 633 94 10
Fax +41 44 633 14 59
gabriele.sclauzero at mat.ethz.ch<mailto:gabriele.sclauzero at mat.ethz.ch>
www.theory.mat.ethz.ch/people/postdocs/gsclauze<http://www.theory.mat.ethz.ch/people/postdocs/gsclauze>

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