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<p>Hello Lorenzo,</p>
<p>in the language of INPUT_PP.txt, the electrostatic potential from
the electrons is V_H.</p>
<p>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.<br>
</p>
<p>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.</p>
<p>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.<br>
</p>
<p>hth<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 25/05/2025 23:36, Lorenzo Sponza
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:149dd925e5ae7c05b7101bff518a6af4@onera.fr">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<p>Dear QE users and developpers,</p>
<p>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. </p>
<p>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.</p>
<p>Can pp or any other post-processing tool provide this
information?</p>
<p>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?</p>
<p>Many many thanks!</p>
<p>Cheers</p>
<div id="signature">-- <br>
<div class="pre"
style="margin: 0; padding: 0; font-family: monospace">Dr.
Lorenzo Sponza<br>
<br>
Chargé de Recherche au CNRS<br>
Université Paris-Saclay, ONERA, CNRS Laboratoire d'étude des
microstructures (LEM)<br>
29 Avenue de la division Leclerc, 92322 Châtillon<br>
Tel: +33146734464<br>
<br>
ETSF Research Team Leader <br>
European Theoretical Spectroscopy Facility<br>
17 Sart-Tilman B-4000 Liège, Belgium</div>
</div>
<br>
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<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN <br>
phone: +33 (0)1 442 79822 / telegram: lpaulatto<br>
<a href="http://www.impmc.upmc.fr/~paulatto/"
class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/"
class="moz-txt-link-freetext">https://anharmonic.github.io/</a><br>
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