Combining finite electric field with spin orbit interaction
Posted: Sat Dec 02, 2017 5:30 pm
Dear VASP users and developers:
I am wondering is the implementation of PEAD approach compatible with the spin orbit interaction? It looks to me if one can perform Berry phase calculation in the presence of spin orbit coupling, PEAD approach should work with SOC.
Another question is when I applied PEAD approach in the presence of spin noncollinearity, I found it very difficult to reach the self-consistency. Is there any tips to accelerate it?
Thanks in advance!
Sai.
The related block is as follows:
EFIELD_PEAD = 0.0 0.0 0.02
SKIP_EDOTP=.TRUE.
LSORBIT = T
SAXIS = 1 0 0
I am wondering is the implementation of PEAD approach compatible with the spin orbit interaction? It looks to me if one can perform Berry phase calculation in the presence of spin orbit coupling, PEAD approach should work with SOC.
Another question is when I applied PEAD approach in the presence of spin noncollinearity, I found it very difficult to reach the self-consistency. Is there any tips to accelerate it?
Thanks in advance!
Sai.
The related block is as follows:
EFIELD_PEAD = 0.0 0.0 0.02
SKIP_EDOTP=.TRUE.
LSORBIT = T
SAXIS = 1 0 0