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<div dir="ltr">Not sure this can be done out of the box, but the computation is elementary (it is the diagonal matrix element of the difference between the two components of the pseudopotental) and has nothing to do with Wannier functions. Why should it? SB
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<div><span style="background-color: rgba(255, 255, 255, 0);">___</span></div>
<div><span style="background-color: rgba(255, 255, 255, 0);">Stefano Baroni, Trieste -- http://stefano.baroni.me</span></div>
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<blockquote type="cite">On 22 Mar 2026, at 11:17, Lukas Cvitkovich <Lukas.Cvitkovich@physik.uni-regensburg.de> wrote:<br>
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<div>Hi Lorenzo,</div>
<p>I believe the only way to do this is via wannierization. But let me know if you find other ways.</p>
<p>Cheers,<br>
Lukas</p>
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>>> On 03/17/2026 at 12:43 AM, Lorenzo Sponza <lorenzo.sponza@onera.fr> <lorenzo.sponza@onera.fr> wrote:<br>
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<p>Dear QE users,</p>
<p>Is it possible to get the matrix element < PSI | H_{SO} | PSI > or its modulus squared out of a Quantum ESPRESSO calculation or using one of its native post-processing tools? Here PSI is a well defined Bloch state of a given band index and k point and H_{SO}
is the spin-orbit component of the DFT Hamiltonian. </p>
<p>Thanks in advance to whomever will answer. </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>
<a href="https://sites.unimi.it/etsf/" target="_blank" rel="noopener noreferrer">https://sites.unimi.it/etsf/</a></div>
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