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 <[email protected]> Subject: Re: [Pw_forum] Band structure projected on atomic orbitals To: PWSCF Forum <[email protected]> Message-ID: <CAP1Ugp+HA09xRhb-vm5=Cm-fGWknZz=_dasx9zugzfczwcd...@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 <[email protected]> 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 > > > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > 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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- 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/> -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20170120/ 8ffc76ad/attachment-0001.html -- 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
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
