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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
