Dear Dr. Sclauzero I appreciate your reply. It is so helpful.
Best Regards Khadije On Mon, Apr 14, 2014 at 6:11 PM, Sclauzero Gabriele < gabriele.sclauzero at mat.ethz.ch> wrote: > > > > > > > Dear Dr. Sclauzero > > Thanks a lot for your help and suggestion. I studied mentioned examples > and changed my input files. I separated electrodes in another file with > prefix='au', molecule with prefix='adn' and pwcond.x with prefixl='au', > prefixs='adn' > > So fast! Please have a look at Alexander's notes too: > http://iramis.cea.fr/Pisp/alexander.smogunov/PWCOND/lectures.pdf > > > and prefixs='au'. > > Did you mean prefixr='au'? > Anyway, if you use ikind=1 (identical leads) you just need prefixl and > prefixs. > > Now you need to check che complex band structure of your lead (with > ikind=0 for prefixl='au'). > Then compare it to the one of the left part of the scattering cell (which > must incorporata an "extension" of the lead leads on both sides) by using > prefixt and bdl (again with ikind=0). > > > > Could you tell if I am in right way, please? > > > > > > > Dr. Gabriele Sclauzero > Materials Theory - ETHZ > ETH Zurich, HIT G 43.2 > Wolfgang-Pauli-Str. 27 > 8093 Z?rich, Switzerland > > Phone +41 44 633 94 10 > Fax +41 44 633 14 59 > gabriele.sclauzero at mat.ethz.ch<mailto:gabriele.sclauzero at mat.ethz.ch> > www.theory.mat.ethz.ch > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Khadije Khalili Ph.D Student of Solid-State Physics Department of Physics University of Mazandaran Babolsar, Iran kh.khalili at stu.umz.ac.ir -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140414/574a88ef/attachment.html
