[DFTB-Plus-User] ESP.dat

Hargreaves, Laura laura.hargreaves.14 at ucl.ac.uk
Thu Sep 3 20:15:32 CEST 2020


Hello,

I would like to calculate the work function of my surface, therefore I need the plane averaged potential from the electrostatic potential.

How do you calculate the electrostatic potential that is outputted in in the ESP.dat file?

Many thanks,

Laura 


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