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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