Core: magnetisation is inaccurate when defects are used or atoms have different moments
GPMueller opened this issue · 0 comments
GPMueller commented
The magnetisation and its average are currently calculated without taking the magnetic moments mu_s into account.
Vacancies are therefore not ignored and different moment lengths do not factor in the calculation and, more commonly, the total magnetisation may have an incorrect value whenever mu_s is not unity.