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 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- ---------------------------------------------------------------------- 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 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum