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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