[DFTB-Plus-User] electrostatic potential

[Bhatt, Mahesh]

Hi all,

I would like to calculate the projected density of states (PDOS) of various C60 molecules in 1D-stacks of pentacene/C60 complex  and various C60 layers in crystalline pentacene/C60 interface using DFTB+. 

Now my question is that will I have to optimize the lattice parameters or just relax the coordinates before calculating the  PDOS in both cases.

Regards
Mahesh Bhatt
UNiversity of Warwick
UK