Hello,
the wavefunction coefficients are saved in the wfc*.dat files in a binary format. Each k-point has its own wfc*.dat file. These dat files can be read with python, which is explained here: https://mattermodeling.stackexchange.com/questions/9149/how-to-read-qes-wfc-dat-files-with-python A bit of self-advertisement: We build a python package for reading Quantum ESPRESSO output to generate a many-body Hamiltonian with exact Coulomb interaction: Dopyqo <https://github.com/dlr-wf/Dopyqo/tree/main> With Dopyqo you can read the wavefunction information with the provided Wfc class <https://github.com/dlr-wf/Dopyqo/blob/main/dopyqo/wfc.py> . Especially, use the from_file <https://github.com/dlr-wf/Dopyqo/blob/07232d2511071c7a5013029a321d7eceac890d85/dopyqo/wfc.py#L422C9-L422C18> and from_file_all_kpoints <https://github.com/dlr-wf/Dopyqo/blob/07232d2511071c7a5013029a321d7eceac890d85/dopyqo/wfc.py#L633> functions for that. I hope that helps. —————————————————————————— #CallMeByMyFirstName Deutsches Zentrum für Luft- und Raumfahrt e. V. (DLR) German Aerospace Center Institute of Materials Research | Linder Höhe | 51147 Cologne Erik Schultheis M. Sc. | Research assistant Telephone: +49 (0) 2203 601 1311 | <mailto:[email protected]> [email protected] | <https://www.linkedin.com/in/erik-schultheis-930549243/> LinkedIn <http://www.DLR.de/> 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 ( <https://DLR.de/imprint> DLR.de/imprint). Von: users <[email protected]> Im Auftrag von ???? via users Gesendet: Samstag, 15. November 2025 08:56 An: users <[email protected]> Betreff: [QE-users] how to read the plane wave coefficient of wavefunction? Dear, I'm trying to extract the plane wave expansion coefficients of the wavefunction ψₙₖ, where n is the band index and k is the k-point index. However, I'm unsure which files contain these coefficients and what their specific formats are. Could anyone provide some guidance?
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