[DFTB-Plus-User] electrostatic potential

Bhatt, Mahesh M.D.Bhatt at warwick.ac.uk
Fri Feb 22 20:01:08 CET 2013

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.

Mahesh Bhatt
UNiversity of Warwick

More information about the DFTB-Plus-User mailing list