Dear all,
I am working on a magnetic structure.After relaxing my structure
when I did a scf calculation using smearing=mv , I got a magnetisation of
4.28 Bohr mag./cell.But when same scf I did by using smearing=fd , I got
4.08 Bohr mag./cell.So here my question is
1. Which value should I trust ?
2. Why is there such a difference in between the two smearing ?
Any help will be highly apprecited.
Kind regards
Paresh chandra rout
Ph.D student
IISER Bhopal
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