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Hello,

I completed a band structure calculation for a MoS2 slab with a vacancy defect. The KPOINT file was set so that the band plot was performed along high symmetry lines in the IBZ. The resulting band structure captured the band gap accurately but it seems that it artificially avoided band crossing.

Is there a procedure implemented in VASP that explicitly avoids band crossings? I am at a loss as to how to explain the resulting band structure.

I would appreciate some guidance. Thank you in advance.

no, to do so you would have to check the irreducible representation of each band and connect the bands by the appropriate symmetry compatibility relations. This is not done in vasp.