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

[Michal Husak]

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