How to include spin orbit coupling for Pb in perovskite
Posted: Sat Nov 26, 2016 3:50 pm
Hi,
I have seen many papers including spin orbit coupling for Pb atom while modelling the perovskites. They have shown the good quality band structure by using spin-orbit coupling. I have to also model band structure.
I have optimised my perovskite using the following INCAR file:
PREC = Normal
IBRION = 2
ENCUT = 400
NSW = 200
EDIFF = 1.0e-06
EDIFFG = -0.02
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
ISMEAR = 0
SIGMA = 0.05
NPAR = 8
LREAL = AUTO
KSPACING = 0.12
KGAMMA = .TRUE.
How should I include the spin orbit coupling in it.
I have read about LSORBIT=T tag. But when I add it in the INCAR file and perform optimisation, the job is not running.
Kindly suggest me in this case.
I have seen many papers including spin orbit coupling for Pb atom while modelling the perovskites. They have shown the good quality band structure by using spin-orbit coupling. I have to also model band structure.
I have optimised my perovskite using the following INCAR file:
PREC = Normal
IBRION = 2
ENCUT = 400
NSW = 200
EDIFF = 1.0e-06
EDIFFG = -0.02
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
ISMEAR = 0
SIGMA = 0.05
NPAR = 8
LREAL = AUTO
KSPACING = 0.12
KGAMMA = .TRUE.
How should I include the spin orbit coupling in it.
I have read about LSORBIT=T tag. But when I add it in the INCAR file and perform optimisation, the job is not running.
Kindly suggest me in this case.