Dear SIESTA users,

I really need your help. I am studying defects in MoS2 2D structures.
As I increase the size of the supercell from 5*5 to 8*8, the position of
defects states changes in DOS diagram!!!!

I use DZP basis set and default values to create orbitals.
Is there any suggestion why this happens and how to fix it?

Best regards
Mohammad Bahmani

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