[QE-users] Getting electrostatic potential in atomic site

[Lorenzo Sponza]

Dear QE users and developpers,

I'm studying the electronic structure of a system with a substitutional 
impurity. I observe new bands due to the impurity itself, and other 
bands getting shifted. The latter ones come essentially from states 
centered on the atoms surrounding the impurity.

I suspect that this is only an electrostatic effect and nothing fancy 
happens, but to push further the analysis I would like to quantify the 
total (i.e. due to electrons + ions) electrostatic potential on the 
impurity site and its neighbours and to compare it with the perfect 
crystal.

Can pp or any other post-processing tool provide this information?

I have the impression that running pp with one among plot_num==1, 2, or 
11 can make what I want, but I'm confused about their meaning and use. 
What are the differences between these functionalities? Is it possible 
to use them to get the potential in a specific site of the crystal?

Many many thanks!

Cheers

-- 
Dr. Lorenzo Sponza

Chargé de Recherche au CNRS
Université Paris-Saclay, ONERA, CNRS Laboratoire d'étude des 
microstructures (LEM)
29 Avenue de la division Leclerc, 92322 Châtillon
Tel: +33146734464

ETSF Research Team Leader
European Theoretical Spectroscopy Facility
17 Sart-Tilman B-4000 Liège, Belgium
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