Hello,
I’ve two questions :
Is it possible to use the MAGMOM option in INCAR’s files?
Is it possible to specify the initial magnetic moment of an atom depending on its chemical species?
For example, if I want to work with the FeC binary system,
Fe atoms will be on substitutionnal sites with an initial magnetic moment, and C atoms will be on interstitial sites without a magnetic moment.
Moreover, is it possible to build a cluster expansion taking into account vacancies? (write "Vac" at the end of all the coordinates lines where I define the lattice?
Thank’s a lot,
Best Regards,
Jerome