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

[Stefano Baroni]

CASTEP is a witched software indeed! SB
--
Stefano Baroni, Trieste -- swift message written and sent on the go

> Il giorno 29 mag 2025, alle ore 12:45, Michal Husak via users <users at lists.quantum-espresso.org> ha scritto:
> 
> 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
> _______________________________________________________________________________
> The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users