I have plotted graphene band structure once directly from EIGENVAL file, using a python script, and then using vaspkit to generate BAND.dat file. I found that the characteristic dirac point occurs correctly at K symmetry point in BAND.dat, but it is off when plotting directly from EIGENVAL file. I have made sure to match the values of high-symmetry points in both cases and they are similar. The bandstructure plots are similar in every other way. What could be the problem? (ISPIN = 2)
Sambit Pratap
UPDATE : It is correct when plotting using PROCAR file. Why the difference?
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Gabriel Vinicius
Well, based on what you said, the issue is almost certainly due to incorrect mapping between k-points and their corresponding symmetry labels in your Python script.
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