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 [email protected]
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
_______________________________________________________________________________
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 list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
