While doing a VASP calculation, I'm getting a total magnetic moment of +1 mu_B in relaxation (due to one magnetic impurity atom). When I do SCF with double the k-mesh compared to relaxation (without including spin-orbit coupling), I don't get any magnetic moment in system. However, If I switch on spin-orbit coupling, I still get small magnetic moment of 0.33 /mu_B. Can anybody please comment why it is so strange with magnetic moment?
I would suggest you check the convergence with k-points during scf calculations. What is the k-mesh you are using for relaxation and scf calculations?
I think you'd check the KPOINTS as suggested by Manchanda's.
Though I don't know what the impurity atom is, the results you presented seems not reliable, thus I won't comment on the magnetic moments. However, for a structure with good convergence, the magnetic moment obtained from the last relaxation calculation should be similar to that in SCF calculation.
you can also check your pseudopotentials ( more valence electron is better), second when you perform spin-orbit coupling calculation in VASP you need to turn non co-linear magnetism switch, which demand some caution.
Also it is may be useful to check your result with another code,just to make sure you are incorporating your input parameter properly,
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