[QE-users] Getting electrostatic potential in atomic site

[Lorenzo Paulatto]

Hello Lorenzo,

in the language of INPUT_PP.txt, the electrostatic potential from the 
electrons is V_H.

The one from the ions is not readily available because the V_H and V_XC 
from the nucleus and core are combined in the local V_bare. One would 
have to regenerate the pseudopotential in order to print out the V_H and 
do some processing by hand to add it on top of the electronic V_H.

However, please double-check this, but I think that if you use a 
pseudopotential with non-linear core correction, and you are outside the 
nlcc core region, V_bare is identical to V_H.

Inside the core region, the total local potential is pseudized, so it 
may not make much sense to consider V_H and V_XC separately anyway.

hth


On 25/05/2025 23:36, Lorenzo Sponza wrote:
>
> 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
>
> _______________________________________________________________________________
> The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing listusers at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-- 
Dr. Lorenzo Paulatto
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN
phone: +33 (0)1 442 79822 / telegram: lpaulatto
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250527/445b1355/attachment.html>