[Pw_forum] Band structure projected on atomic orbitals

[Nicola Marzari]

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