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

[Husak Michal]

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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