[QE-users] Pair atoms from input with output atoms ?

[Lorenzo Paulatto]

Hello,

the atoms in input and output are in the same order. Even if you specify 
crystal_sg the multiplicity is known from the start (or you could use 
different species names for each if you wanted to). Is there a specific 
reason that prevents you from using this?

kind regards


On 28/05/2025 17:11, Husak Michal via users wrote:
> Hi all
>
> We search for a metod how to identify correspondence betwen atoms on 
> QE input and atoms in QE .out files.
>
> 1) QE does not support atom labels = the most reliable method can not 
> be used
> 2) We tested atom pairing based on position - it does not work when 
> atom position change significanty
>
> The target is to monitor input atoms positions changes during 
> structure geometry optimization (experimental X-ray structure 
> verification).
>
> Any idea is welcome.
>
> Michal Husak
> UCT Prague
>
>
> _______________________________________________________________________________
> 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 listusers at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-- 
Dr. Lorenzo Paulatto
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN
phone: +33 (0)1 442 79822 / telegram: lpaulatto
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250529/9f72bca1/attachment.html>