The py file is much more complex than I expected, and I don't know how to generate it with the VNL.
Although the degeneration of the band is eliminated, the bandstructure is still quite different with the one calculated by DFT.
However, I just found that the DFTB works well on ZGNRs that passived by hydrogen,
I wonder wheter passivation is necessary for considering Spin with DFTB?