**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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