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
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_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
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Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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