Dear Admin,

I am calculating without spin-orbit and with spin-orbit coupling calculation for a rhombohedral structure with space group number 160. Surprisingly, I found different IBZKPT from without SOC to with SOC such as enhancing from 116 to 220. Kindly see the below INCAR and suggest me the solution

without SOC

Starting parameter:

ISTART = 0 ! 0 for scratch; 1 use old WAVECAR

ICHARG = 1 ! 1 use for old CHGCAR; 2 for superposition of atoms

! LCHARG = .FALSE.

! LWAVE = .FALSE.

NPAR = 4

Electronic minimization

ENCUT=400

EDIFF = 1E-06 stopping criterion

SIGMA = 0.1 width

ISMEAR = 0 smearing 0-Gaussian 1-Methfessel-Paxton -5-tetrahedron-Bl<C3><B6>chl

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with SOC INCAR

Starting parameter:

ISTART = 0 ! 0 for scratch; 1 use old WAVECAR

ICHARG = 1 ! 1 use for old CHGCAR; 2 for superposition of atoms

! LCHARG = .FALSE.

! LWAVE = .FALSE.

NPAR = 4

Electronic minimization

ENCUT=400

EDIFF = 1E-06 stopping criterion

SIGMA = 0.1 width

ISMEAR = 0 smearing 0-Gaussian 1-Methfessel-Paxton -5-tetrahedron-Bl<C3><B6>chl

LSORBIT= .TRUE.

MAGMOM = 12*0.0 !!!

VOSKOWN = 1

Thanks in advance.

Regards:

S Appalakondaiah

SKKU