Dear Juan Thank you very much. It is so kind of you. But I still have somthing confusing, could you reveal more? I think the GF you refered is in atomic basis. It is straight forward to construct diagonalized elements using eignvalues and PDOS, but what about the non-diagonalized one? How could they be constructed using the output of projwfc.x? As far as I know, the imaginary part is missing for the projection coefficient.
Best wishes. Pang Rui On Thu, 18 Sep 2014 12:14:52 +0200, Juanjo Mel?ndez <melendez at unex.es> wrote: > Dear Pang > > Have a look to these: > > Bernholc and Pantelides, Phys. Rev. B. 18 [4] 1780 (1978) > Koster and Slater, Phys. Rev. 95 [5] 1167 (1954) > > You can evaluate the Green function from the DOS and the output of > projwfc.x. I hope this helps... > > Good luck. And, by the way, please add your affiliation to your emails to > the forum. > > Juanjo > > Juan J. Mel?ndez > Associate Professor > Department of Physics, University of Extremadura (UEx) > Institute for Advanced Scientific Computing of Extremadura (IASCEx) Dear Juan It is so kind of you. Thank you very much. > Avda. de Elvas, s/n 06006 Badajoz (Spain) > Phone: +34 924 289 655 > Email: melendez at unex.es > Web: http://materiales.unex.es/miembros/personal/jj-melendez/Index.html > > > -----Mensaje original----- > From: Pang Rui > Sent: Thursday, September 18, 2014 4:10 AM > To: PWSCF Forum > Subject: Re: [Pw_forum] Hybridization > > Dear Juan > > I am quite interested in how you evaluate Green function by using a > projection calculation(no matter what kind of GF), is there any reference > related? > > Best wishes > > > > > On Wed, 17 Sep 2014 21:19:23 +0200 (CEST), Juan Jose Melendez Martinez > <melendez at unex.es> wrote: >> Dear Tommaso >> >> I am not sure to understand what you ask. If you have a look to the > output >> file projwfc.x, you find first a numbered list of the atomic states used >> for projection; these are read from the pseudopotential files, so you > will >> not find any contribution from a level not considered when the PP is > build. >> >> >> Then you have, for each K-point within the Brillouin zone, the different >> electronic energies followed by their corresponding wave-functions, > which >> appear as linear combination of the previously listed states. I guess > that >> this is the kind of hybridization you are asking for, isn't it? This >> information is used by the code to calculate the PDOS which you may plot >> and see where is there any overlapping, etc. You may also handle the > data >> if you wish to do additional calculations (for instance, I used them to >> evaluate the Green function). >> >> Hope this helps. If it does, you owe a coffee to me if I ever visit >> Venice... >> >> Good luck >> >> Juan J. Mel?ndez >> Associate Professor >> Department of Physics, University of Extremadura (UEx) >> Institute for Advanced Scientific Computing of Extremadura (IASCEx) >> Avda. de Elvas, s/n 06006 Badajoz (Spain) >> Phone: +34 924 289 655 >> Email: melendez at unex.es >> Web: http://materiales.unex.es/miembros/personal/jj-melendez/Index.html >> >> >> ----- Mensaje original ----- >> >> De: "Tommy" <neutrinofrancese at gmail.com> >> Para: "pw forum" <pw_forum at pwscf.org> >> Enviados: Mi?rcoles, 17 de Septiembre 2014 19:22:32 >> Asunto: [Pw_forum] Hybridization >> >> Dear all QE users, >> can someone explain to me how i can establish or understand, after >> projwfc.x run, which kind of hybridization level PDOS files contains. I >> followed the instructions, and the program has listed the number of > valence >> levels, e.g. 5s 5p ecc as i can see in the pseudopotential used, every > with >> a different PDOS contribution. >> Is it sufficient to define the hybridization type? >> >> I'm sorry to bother you with such trivial questions, but I'd like to >> better understand this issue. >> Thanks in advance, >> Best, >> Tommaso Francese >> Universit? C? Foscari di Venezia >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum -- PostDoc Department of Physics, South University of Science and Technology of China Shenzhen, Guangdong, PRC, 518500
