Core: magnetisation is inaccurate when defects are used or atoms have different moments

spirit-code / spirit

Atomistic Spin Simulation Framework

http://spirit-code.github.io

MIT License

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Core: magnetisation is inaccurate when defects are used or atoms have different moments #527

Open GPMueller opened 5 years ago

GPMueller commented 5 years ago

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.