I am trying to produce the projected density of states (PDOS) of a fullerene comprising of 80 atoms inside a box. But after running the calculation, only a single line is obtained (all the lines seem to coincide with the Fermi level). But when the calculation is performed for molecular system of the same fullerene, Though different states are obtained, some state are obtained on the fermi level also. Please note that we have performed bandstructure calculations and no states are found on the fermi level and with a considerable energy gap between the VBM and CBM.
1. So how to solve the problem where we are getting the coinciding PDOS lines in the bulk structure.
2. How to solve the problems related to the states being present in the fermi level in the molecular system.
