Dear Guido, Thank you very much for bringing me exactly what I am looking for. Previously looking at input description of projwfc.x I was hopeless then. I am happy that you shared with me one of your work (Fig.S2). Definitely, I will check out Examples/PP/example02.
Thanks again. On Mon, Jan 23, 2017 at 5:50 AM, Guido Fratesi <[email protected]> wrote: > Dear KM Mohsin, > > kresolveddos in projwfc.x could indeed be what you are looking for, and > there's an example for that in the repository (Examples/PP/example02). The > output is most easily plotted as a color map of DOS(k,E), and different > pdos files can be summed by sumpdos.x. > > If you prefer to plot the projection coefficients, these are produced by > projwfc.x and can be retrieved from its output (this is what I did for > figure S2 in http://pubs.acs.org/doi/suppl/10.1021/acsnano.6b07593 ). And > there's also the possibility to save such coefficients on a separate file > that could be easier to reprocess (see input variable filproj). > > Let me stress the physical information (color map vs coefficients) is the > same, and it's matter of graphical convenience according to, typically, > system size (density of bands in the plot). > > Hope this helps. > > Guido > > > On 21/01/2017 16:28, Ari P Seitsonen wrote: > >> >> 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 / [email protected] / 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 <[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/20170120/8ff >>> c76ad/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 >>> >>> >>> > -- > Guido Fratesi > > Dipartimento di Fisica > Universita` degli Studi di Milano > Via Celoria 16, 20133 Milano, Italy > > > > -- > Guido Fratesi > > Dipartimento di Fisica > Universita` degli Studi di Milano > Via Celoria 16, 20133 Milano, Italy > > Phone: +39 02 503 17348 > email: [email protected] > web: https://sites.google.com/site/guidofratesi/ > -- 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
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