the electrostatic potential for stepped surfaces

[serenity_3]

Hello,
I would like to produce a plot of calculated local work function from the electrostatic effective single-particle potential for my stepped surface similar to Figure 3 in Atomic-Scale Imaging of the Surface Dipole Distribution of Stepped Surfaces paper (J. Phys. Chem. Lett. 2016, 7, 3, 426–430). Can someone advise how to do this?
Thank you.

[christopher_sheldon1]

Hi,

Thank you for your question. Generally, the work function can be calculated in VASP using the LVHAR tag. There is some additional description in this tutorial. Figure 3 looks like a contour plot of the workfunction. I am not sure how to calculate this, perhaps another user who is more familiar with the topic can give a suggestion.

Best wishes,

Chris