VASP Magnetism MAGMOM and grand canonical calculations

Alloy Theoretic Automated Toolkit (ATAT)
1

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

2

I found my "MAGMOM" answer here : https://www.brown.edu/Departments/Engine … de110.html
Sorry, I did not read the documentation completely.

However, there is still my "grand canonical" question.

3

Yes appending Vac should work. If you have more than two possible occupations on one site, use mmaps instead of maps.
Putting vacancies on all sites may lead to strange results unless you limit the total fraction of vacancies using a crange.in file (see mmaps -h for instructions).