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Dear VASP users,

I am claculating band structure for PbTe. I would like to include spin orbit interaction. I am using VASP.4.6.12. I calculated band structure using following INCAR file

SYSTEM = PbTe
ISTART = 2 # 0 start fr. scratch, no wavefunction WAVECAR need
ICHARG = 11 # 2 start fr. scratch,
# 1 read from CHGCAR,
# 0 Calculate from WAVE function
# 11 read charge density from CHGCAR and keep constant during the subsequent run
LREAL=.FALSE. # reciprocal space projection scheme .FALSE.
# automatic real space projection scheme AUTO?
ISPIN = 1 # non spin polarized calculations 1
# spin polarized calculations 2
LSOBIT = .TRUE # Include spin-orbit intercation
EDIFF = 0.0001 # Convergency of ELECTRONIC iteration
EDIFFG = -0.01 # Convergency of IONIC iteration
# "-" mean the condition for FORCE
ENCUT = 250 # Energy cuttoff, need to test your value
LWAVE = .TRUE. # Save wavefunction WAVECAR or not
LCHARG = .TRUE. # Save CHGCAR charge density
NELM = 200 # Maximum number of electronic iteration
NSW = 0 # maximum number of ionic iteration
# 0 or 1 mean there is no relaxation (fix everything)
#NGX=26
#NGY=26
#NGZ=42
IBRION = -1 # -1 Ions won't move
# 2 Do relaxation, ions will move after every ionic iteration
#ISIF = 2 # stress, relaxation, volume change
IALGO = 48
POTIM = 0.10 # time step for ionic-motion
TEIN = 0.0 # initial temperature
TEBEG = 0.0
TEEND = 0.0 # temperature during run
ISMEAR = 0 # 0 gaussian smearing
# -5 tetrahedron method
SIGMA = 0.2 # Width of smearing

ISYM = 0


I could not get any spin orbit effect in the band structure. Could you please give me any hints how one can incorporate spin orbit interaction in VASP?

Thank you.

hpaudel

Have you looked at the manual for SOC? I think you need to set the SAXIS tag...