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Dear all,

I am trying to reproduce the band structure of Bi2Te3. However, my output magnetizations are zero after relaxation. Would you please help me out?

This is my INCAR file.
PREC = Accurate
ISTART = 0
ICHARG = 2
IBRION = 2
NSW = 30
NELMIN = 5
ISIF = 3
ENCUT = 228
ISMEAR = 0
SIGMA = 0.2
ISPIN = 2
EDIFF = 1.0E-08
EDIFFG = -1.0e-07
IALGO = 38
LREAL = .FALSE.
ADDGRID = .TRUE.
LWAVE = .TRUE.
LCHARG = .TRUE.
LORBIT = 11
NEDOS = 5001
MAGMOM = 0.0 0.0 0.0 2.0 -2.0 (Te1,Te1,Te2,Bi,Bi)
ISYM = -1

THANK YOU So MUCH!

I have had this problem before too, in a different system. It seems that in antiferromagnetic systems, VASP somehow loses the magnetization information during geometry relaxation. The effect is unpredictable: sometimes it will take 7 or 8 steps, and lose the magnetization on the 9th step. I was able to avoid this problem by using DFT+U, but my system had transition metals to which applying a +U correction made sense. I'm not sure if a +U correction is as meaningful for Bi.
If anyone else has experience with this problem, please chime in!

Thank you so much for sharing your experience.

You could try relaxing in one step and then running a second calculation with fixed (relaxed) atomic positions. This may not be the lowest energy atomic positions for the antiferromagnetic state, but at least your magnetic moments will be correct.