[Pw_forum] Hybridization

Juan Jose Melendez Martinez melendez at unex.es
Wed Sep 17 21:19:23 CEST 2014

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. 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 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, 
Tommaso Francese 
Università Cà Foscari di Venezia 

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