[QE-users] how to read the plane wave coefficient of wavefunction?

[Erik.Schultheis at dlr.de]

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:erik.schultheis at dlr.de> erik.schultheis at dlr.de |  <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 <users-bounces at lists.quantum-espresso.org> Im Auftrag von ???? via users
Gesendet: Samstag, 15. November 2025 08:56
An: users <users at lists.quantum-espresso.org>
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?

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20251117/6423374a/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: smime.p7s
Type: application/pkcs7-signature
Size: 6805 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20251117/6423374a/attachment.p7s>