[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?

No it is not. I simply overlooked the most simple option (confused by 
CASTEP output witch rearrange atoms) ...

Michal