Dear experts,
I am currently working on nanoribbons and faced some difficulty in understanding the mismatch in the band and the pdos plots. I have used a very dense k-point(1x1x100) for the calculations and the structures are also well converged(0.01ev/angs). For the pristine system the pdos, dos, and band-structure match well but when I run the calculations fr the doped system, the contribution from the doped element's orbital is missing from the pdos. I have run the calculation using Semi-empirical, DFT-LCAO with different functional too, but the error still persists. If anyone from the forum can assist me in resolving the problem would be highly appreciated. I have attached the file.
The 3-band lines observed between 2 and -1.7 are contributed by the dopant and the same is missing from the PDOS as well as the DOS(i haven't attached the dos here).
