**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?
<scf.SO.factor Fe s -1.0 p -1.0 d -1.0 f -1.0 scf.SO.factor>
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?
Regards,
Hyeon-Jong Park
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