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Negative scaling factor of spin-orbit coupling
Date: 2020/11/20 19:28
Name: Hyeon-Jong Park

Dear all,

I have a question about scaling factor for strength of spin-orbit coupling. In user manual, one can change the strength of spin-orbit coupling by simply change the scaling factor.

If I want to change the sign of the spin-orbit coupling, what i have to do is just change the scaling factor to negative value like below?

Fe s -1.0 p -1.0 d -1.0 f -1.0

Actually, I have done the test calculations for BCC Fe with SO.factor>0(real Fe atom) and SO.factor<0(above example).

I plotted the band structures for two BCC Fe cases for the comparison. As a result, the bands are almost same except for some bands, which have same shape but slightly different energy level.

Thus my questions are:
1. Is the negative sign for SOC scaling factor available?
2. Is the calculation result for band structure reasonable?


Hyeon-Jong Park

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