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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.

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