[Pw_forum] Hybridization

[Juanjo Meléndez]

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. 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----- 
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. 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,
> Best,
> Tommaso Francese
> Università Cà Foscari di Venezia
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
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-- 
PostDoc
Department of Physics, South University of Science and Technology of China
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