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 | [email protected]<mailto:[email protected]> 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>).
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