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Dear Kapildeb Dolui<br>
<br>
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.<br>
<br>
There is a useful option of xmgrace where you can plot a curve from a input format of the type x y w<br>
where w is the corresponding weight (size) of the dot...<br>
<br>
So I guess you should write the program yourself that go into the projwfc output and build the appropriate input file for xmgrace....<br>
<br>
Cyrille<br>
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<div style="font-family:Tahoma; font-size:13px"><font size="2"><span style="background-color:white; font-family:Times New Roman"><font color="black"><span dir="ltr" style="font-size:10pt"><span style="font-size:16px"></span></span></font></span><font face="Times New Roman"><b>Cyrille
Barreteau</b><br>
CEA Saclay<span style="background-color:white"></span></font><font face="Times New Roman">,
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Ørsteds Plads, building 345E<br>
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(Dk)<br>
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Web: <a href="http://iramis.cea.fr/Pisp/cyrille.barreteau/" tabindex="0">http://iramis.cea.fr/Pisp/cyrille.barreteau/</a>
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<div style="direction: ltr;" id="divRpF579560"><font color="#000000" face="Tahoma" size="2"><b>De :</b> pw_forum-bounces@pwscf.org [pw_forum-bounces@pwscf.org] de la part de Kapildeb Dolui [doluik@tcd.ie]<br>
<b>Envoyé :</b> vendredi 7 novembre 2014 15:09<br>
<b>À :</b> pw_forum@pwscf.org<br>
<b>Objet :</b> Re: [Pw_forum] band decomposed pdos,<br>
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<div>Hi, <br>
<br>
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
<a href="http://link.aps.org/doi/10.1103/PhysRevB.88.085318" target="_blank">http://link.aps.org/doi/10.1103/PhysRevB.88.085318</a>
<br>
<br>
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Thanks in advance,<br>
<br>
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Kapildeb Dolui<br>
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<div>Dept. of Physics,<br>
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National University of Singapore <br>
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<br>
------------------------------<br>
<br>
Message: 13<br>
Date: Fri, 7 Nov 2014 02:48:30 -0200<br>
From: Julian Gamboa <<a href="mailto:laboratorio.superconductividad@gmail.com" target="_blank">laboratorio.superconductividad@gmail.com</a>><br>
Subject: Re: [Pw_forum] band decomposed pDOS<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAPn-4wkT9yAWn3yspHMGvx3cvmHt32r2aOLBRZWiZip2xQu7NQ@mail.gmail.com" target="_blank">CAPn-4wkT9yAWn3yspHMGvx3cvmHt32r2aOLBRZWiZip2xQu7NQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
yes<br>
<br>
2014-11-07 1:47 GMT-02:00 Kapildeb Dolui <<a href="mailto:doluik@tcd.ie" target="_blank">doluik@tcd.ie</a>>:<br>
<br>
> Dear PWscf user,<br>
><br>
> Is it possible to plot projected density of states (or wave function<br>
> character) of each band (individually) on each orbital and sites ?<br>
><br>
> Thanks in advance,<br>
><br>
> Kapildeb Dolui,<br>
> Research Fellow,<br>
> National University Singapore.<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
<br>
<br>
<br>
--<br>
....Juli?n Ni?o....<br>
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