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?
Hello,
I'm pretty sure QE does not touch the coordinates in general. It will
happen if you set refold_pos=.true. (so, don't use it). It may also
happen in NEB.
cheers
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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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
_______________________________________________________________________________
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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