On Tue, Oct 19, 2021 at 7:52 PM Hongyi Zhao <hongyi.z...@gmail.com> wrote: > > This is a general problem. Though there are so many papers studying > the doping system, but I still not so clear which is a preferable > method to construct the input > file for a specific doping system in question. I know CASTEP supports > the so-called virtual crystal approximation (VCA) method, but I don't > know if siesta also has this feature. OTOH, if I construct a doping > system, which locations - interstice or the in-situ lattice positions > - should be used? It seems that the supercell method is more popular > than VCA for doping system modelling, am I right?
Finally, are there other feasible methods for modeling doping systems? HZ
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
