Dear Dmitry Korotin Thanks for your reply, it is very kind of you Can you tell me the right procedure, from a conventional LDA band calculation to finally get the band dispersion using wannier basis? I need to compare how the wannier function will improve the result. Can it be used in the case of spin orbital coupling with LDA+U ?
2010/11/10 Dmitry Korotin <dmitry at korotin.name> > Dear, Y. M. Qian. > > Data in wannier_bands.dat are eigenvalues of Hamiltonian in Wannier > functions basis. I suppose that it is definetly what you need. > There are no special parameters that control the output. You are only > able to generate or not to generate wannier_bands.dat during > Hamiltonian matrix construction. > > Anyway, there are special example of wannier_ham.x run in standart QE > examples. > > You are welcome to ask if you have any questions. > > 2010/11/10 yumin qian <yuminqian at gmail.com>: > > Dear PWscf user > > I want to get the band dispersion information using wannier orbital, > I > > find the file wannier_ham.f90 the output date can be written > > in wannier_band.dat > > is anybody know what data is meaning? Are they the same with > > conventional band dispersion curve ? which parameter control the output > > data? > > > > -- > > Sincerely Y. M. Qian > > Laboratory of Condensed Matter Theory and Materials Computation > > Institute of Physics(IOP), Chinese Academy of Sciences(CAS) > > Tel: + 8610 8264 9147 > > E-Mail:yuminqian at gmail.com <E-Mail%3Ayuminqian at gmail.com> > > P.O.Box 603 Beijing 100190 > > China > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > > -- > Best regards, > Dmitry Korotin > > Institute of Metal Physics > S. Kovalevskaya, 18 > 620041 Ekaterinburg GSP-170 > Russia > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Sincerely Y. M. Qian Laboratory of Condensed Matter Theory and Materials Computation Institute of Physics(IOP), Chinese Academy of Sciences(CAS) Tel: + 8610 8264 9147 E-Mail:yuminqian at gmail.com <E-Mail%3Ayuminqian at gmail.com> P.O.Box 603 Beijing 100190 China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101110/2f08b1b4/attachment-0001.htm
