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
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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.
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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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worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
