[Pw_forum] Hybridization

Pang Rui pang.r at sustc.edu.cn
Thu Sep 18 04:10:38 CEST 2014

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

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
> 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
> not find any contribution from a level not considered when the PP is
> Then you have, for each K-point within the Brillouin zone, the different
> electronic energies followed by their corresponding wave-functions,
> appear as linear combination of the previously listed states. I guess
> 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
> 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. Meléndez 
> 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: Miércoles, 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
> levels, e.g. 5s 5p ecc as i can see in the pseudopotential used, every
> 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 
> Università Cà Foscari di Venezia 
> _______________________________________________ 
> Pw_forum mailing list 
> Pw_forum at pwscf.org 
> http://pwscf.org/mailman/listinfo/pw_forum

Department of Physics, South University of Science and Technology of China

More information about the users mailing list