[DFTB-Plus-User] electrostatic potential

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Mon Feb 25 10:50:25 CET 2013

On 02/22/2013 08:01 PM, Bhatt, Mahesh wrote:
> 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.

Usually, you would optimize the lattice parameters, unless you want to
check, what does DFTB+ delivers for a certain fixed (in DFTB not
necessarily optimal) geometry.

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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