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
