Hi guys, I'm currently trying to get the potential profiles in DMol3 for for bilayer graphene with various molecules on its surface.

The trouble is that I need a very high resolution to get an accurate calculation of the peaks in the average potential profile in order to calculate the difference in potential between the two graphene layers. The standard minimum grid interval is 0.1 Å (when setting up the calculation via the UI). When using this grid interval I still can't get enough detail to accurately calculate the potential for each graphene layer.

If I manually change the input file to say 0.05 Å grid interval then I receive an error of "bad allocation" when I try to import the ES potentials via DMol3 -> analysis.

If there any way of getting around this 0.1 Å electrostatic grid interval limit? Or is there another module I could use which would give me a more accurate potential profile than DMol3?

I've attached some of the input/output files for anyone kind enough to help with this problem.

Thanks in advance for any help.