Hi
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?
One more notice to this topic - QE transforms atoms coordinates to be inside cell. So direct comparison of orignal coordinates is impossible. We must find backward crystallographic transformation of atoms to the original positions (as e.g. stored in CIF files) ...
Is there any way to set QE in a mode working with original coordinates (or reverse the transformation witch QE had done and it know what was done) ?
Michal
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