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Should the constrained spin direction and orbital moment direction be same ? Date: 2018/03/15 14:38 Name: Santu Baidya   <santubaidya2009@gmail.com> Dear Openmx users, I am doing magnetic anisotropy energy calculation. For the constrained spin direction along [100] as in case.dat file 7 Cr 0.00000000 0.00000000 6.70736219 8 6 90.0 0.0 90.0 0.0 1 off 8 Cr 0.00000000 4.20740891 6.73827743 8 6 90.0 0.0 90.0 0.0 1 off in the output file I see <DFT> Total Spin Moment (muB) 7.064590858 Angles 89.999198601 0.000835122 <DFT> Total Orbital Moment (muB) 0.190913588 Angles 90.629376645 180.180158464 So, orbital moment direction is not along the spin direction. The convergence was fine. However, I would like to know if it is expected or not. As one can see from this result that orbital moment slightly off the plane. Should I consider the result as result for spin along [100]? Please let me know the solution for this. Thanking you, Santu

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Re: Should the constrained spin direction and orbital moment direction be same ? ( No.1 ) Date: 2018/03/23 01:13 Name: T. Ozaki Hi, The direction of orbital moment is almost anti-parallel to that of spin moment. This is an expected result because of less than half occupation for d-orbitals of Cr. Or, are you discussing the tiny tilting? This kind of tilting can happen in bulks due to hybridization to neighboring atoms. Regards, TO

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