[QE-users] Question on the handling of the analytical

[erik.hansen at dlr.de]

Dear Quantum ESPRESSO users and developers,



I am writing to follow up on my previous inquiry.



As I am currently working at the code level with Quantum ESPRESSO, I am particularly interested in understanding how the analytical gradients are handled internally during a variable-cell (vc-) relaxation. Specifically:



- Are the dependencies of the cell vectors on the reciprocal lattice vectors G taken into account during a vc-relaxation?

- If so, how is the coupling between these terms treated?

- Are the analytical gradients completely expressed in cartesian coordinates?



Thank you very much for your time and assistance,

Best regards

Erik Hansen



--------------------------

Deutsches Zentrum für Luft- und Raumfahrt e. V. (DLR)

German Aerospace Center

Institute for Frontier Materials on Earth and in Space | Linder Höhe | 51147 Köln | Germany



M.Sc.  Erik Hansen (he/him) | Researcher

Telephone +49 123 123-4567 | erik.hansen at dlr.de<mailto:erik.hansen at dlr.de>

Feel free to let me know which pronouns you would like to be addressed with.

DLR.de<http://www.DLR.de/>



DLR is represented by the Executive Board and employees authorised by it.
Head of DLR's legal department, Linder Hoehe, 51147 Cologne, can provide information (DLR.de/imprint<https://DLR.de/imprint>).



-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20251111/7c2014e1/attachment.html>