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

[Lorenzo Paulatto]

>> 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
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