[DFTB-Plus-User] Planar average potential for a slab

[Ravi Kumar]

Dear DFTB+ experts,

I am writing to request your guidance regarding the calculation of the
electrostatic potential for predicting the work function of a slab system
using DFTB+. Despite multiple attempts, I have not been able to obtain a
correct planar-averaged (XY) electrostatic potential plot.

I came across a relevant example in the literature (
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c01115), where such a plot
has been successfully generated using DFTB+. However, I am struggling to
reproduce similar results.

I humbly request the DFTB+ community to kindly provide an example of an
input file and a corresponding post-processing script to extract and plot
the XY-plane averaged electrostatic potential from a slab calculation. This
would be immensely helpful for new users like myself.
Thanks a lot for your time and consideration.

Best regards,
Ravi
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20250703/259904f7/attachment.htm>