Dear all, In recent calculations I have been attempting to calculate uniaxial magnetocrystalline anisotropies in transition-metal magnetic compounds using DFT+U method.
As I understand it, these calculations require (a) non-collinear spins `noncolin = .true.` and (b) DFT+U with both U and J parameter `lda_plus_u_kind = 1`, as the simpler `lda_plus_u_kind = 0` is incompatible with non-collinear spin calculations. (This is occasionally inconvenient, as DFT+U+J itself is not supported for structural relaxations.) 1. Are there any known issues (or theoretical concerns) with using DFT+U+J in calculations of magnetic anisotropy in QE? 2. For reference, I calculate E_MCA = E_IP – E_OP, i.e. the difference in (SCF) energy between configurations with in-plane and out-of-plane magnetization respectively, rather than the perhaps easier force theorem approach. While I don't expect this to change much, does this affect the considerations from (1), if any? Any information (or corrections) regarding the above points would be greatly appreciated. Peter Stoeckl PhD Candidate, Department of Physics University of Minnesota
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