 Re: Spi-orbit coupling ( No.1 ) |
- Date: 2021/08/01 11:48
- Name: T. Ozaki
- Hi,
The case:
scf.spinpolarization off
scf.spinorbit.coupling off
corresponds to the collinear spin-unpolarized calculation with scalar relativistic pseudopotentials
generated with taking account of the j-degeneracy as
V_l = ( (l+1)*V_{l+1/2} + l*V_{l-1/2})/(2*l+1)
On the other hand, the case:
scf.spinpolarization NC
scf.spinorbit.coupling on
specifying zeros in scf.so.factor
corresponds to the non-collinear calculation with zero spin-orbit coupling, where the pseudpotentials
are generated by
sum = (V_{l+1/2} + V_{l-1/2})/2
dif = (V_{l+1/2} - V_{l-1/2})/2
V'_{l+1/2} = sum + scf.so.factor * dif
V'_{l-1/2} = sum - scf.so.factor * dif
Therefore, if a system is non-magnetic, the difference can be attributed to how to generate the scalar
relativistic pseudopotentials.
These manipulation can be confirmed around lines 902-925 of SetPara_DFT.c.
Regards,
TO
|
|
Spi-orbit coupling