[Pw_forum] Re^2: Band structure projected on atomic orbitals

[Ari P Seitsonen]

Dear KM Mohsin,

   Could this be the kind of analysis obtained with the keyword 
'kresolveddos' in 'projwfc.x'? At least this is what I understood in the 
Figure that you cited (I once implemented this kind of option in another 
code and obtained plots like this).

     Greetings from Sunny Paris,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
     Ecole Normale Supérieure (ENS), Département de Chimie, Paris
     Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935


On Sat, 21 Jan 2017, K.M. Mohsin wrote:

> Dr. Nicola and Abu Raihan, 
> Thank you very much for your suggestions. 
> For others summarizing, I will try QE+wannier90 to get "Oribtal projected band structure". 
> 
> Thanks again. 
> 
> Date: Fri, 20 Jan 2017 19:24:55 -0800
> From: Mohammad Abu Raihan Miah <mraihanm at eng.ucsd.edu>
> Subject: Re: [Pw_forum] Band structure projected on atomic orbitals
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>         <CAP1Ugp+HA09xRhb-vm5=Cm-fGWknZz=_dASx9zuGZFCZwcdnxA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
> 
> Dear KM,
> 
> Wannier90 should do the job for you as suggested. If you have time you can
> use localized basis set based DFT codes like SIESTA for this kind of figure
> more easily.
> 
> Thanks.
> 
> On Fri, Jan 20, 2017 at 8:09 AM, Nicola Marzari <nicola.marzari at epfl.ch>
> wrote:
> 
> >
> >
> > Dear KM,
> >
> > not sure about the status re atomic orbitals - using QE+Wannier90
> > you can do this on Wannier functions, using bands_plot_project
> > (see http://www.wannier.org/doc/user_guide.pdf sec. 2.9.11).
> >
> >                         nicola
> >
> >
> >
> > On 20/01/2017 15:00, K.M. Mohsin wrote:
> > > Hello everyone,
> > >
> > > I am wondering is there any program or utility in QE package to
> > > calculate and plot band structure projected on atomic orbitals. In VASP
> > > they call it "Orbital projected band structure".
> > >
> > > I have seen this question asked earlier but to the best of my knowledge,
> > > previous answers were unfortunately referred to partial DOS calculation
> > > with projwfc.x or referred to personal work which is not complete in
> > > terms of code and documentation. To clarify, I wish to produce a figure
> > > as in the bellow,
> > >
> > > http://www.nature.com/articles/ncomms10892/figures/6
> > >
> > > Thanks.
> > >
> > >
> > > --
> > >
> > > K. M. MOHSIN
> > > Ph. D. Candidate (Nanoelectronics area),
> > > Dept. of Electrical Engineering and Computer Science,
> > > Louisiana State University, Baton Rouge, LA. U.S.A.
> > > Phone : +1 (832) 868 8371
> > >
> > >
> > > _______________________________________________
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> > >
> >
> > --
> > ----------------------------------------------------------------------
> > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> > Director, National Centre for Competence in Research NCCR MARVEL, EPFL
> > http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
> > _______________________________________________
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> 
> 
> 
> --
> Mohammad Abu Raihan Miah
> PhD Student
> Department of Electrical and Computer Engineering (ECE)
> <http://www.ece.ucsd.edu/>
> University of California, San Diego <http://www.ucsd.edu/>
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> 
> --
> 
> K. M. MOHSIN
> Ph. D. Candidate, Nano-electronics
> Division. of Electrical Engineering and Computer Science
> Louisiana State University, Baton Rouge, LA. U.S.A.
> Phone : +1 (832) 868 8371
> 
>