[DFTB-Plus-User] electrostatic potential
M.D.Bhatt at warwick.ac.uk
Fri Feb 22 20:01:08 CET 2013
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.
UNiversity of Warwick
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