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@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@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________________________________________ 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@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
