[QE-users] Clarification on the Atomic Coordinate System in Geometry Relaxation

[Paolo Giannozzi]

Cartesian coordinates, scaled by the lattice parameter "a" ("alat")

Paolo

On 9/5/25 08:51, Erik Hansen via users wrote:
> Dear Quantum ESPRESSO users and developers,
> 
> Unfortunately, there was an issue with the text in my previous email, 
> and it was not sent correctly. I am resending it here.
> 
> I am currently working with Quantum ESPRESSO and would like to clarify 
> which type of coordinate system is used internally by the code for the 
> atomic positions during a geometry relaxation calculation.
> 
> Thank you in advance for your support.
> 
> 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.
> 
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> 
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> Head of DLR's legal department, Linder Hoehe, 51147 Cologne, can provide 
> information (DLR.de/imprint <https://DLR.de/imprint>).
> 
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216