[DFTB-Plus-User] .cube file

[Bálint Aradi]

Dear Vladimir,

> My problem is that I have only cube file only for the density. For this
> reason I have to get cube file for EP by making transformation density into
> potential. And this task is complicated due to periodic boundary conditions
> for surface slab.I decided to ask somebody who has experience in analysing
> of EP.

 Indeed, DFTB does not produce a cube file for the electrostatic
potential. However, you can produce it yourself, by taking the
Mullikan-charges on the atoms, and adding up the appropriate (delta Q/r)
contributions. Since every charge is treated as a spherical symmetric
point charge, summing up the (delta Q/r) contribution from all atom in a
certain space point should give you a sort of EP.

  Best regards,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/en/~b_aradi


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