Understanding Bulk Electrostatic Potential in VASP
Posted: Mon Apr 22, 2024 3:41 pm
Hello, I want to utilize VASP for computing the band alignment. I'm using the average electrostatic potential as a reference; however, for the bulk system, the average is zero. I suspect the potential is shifted. Are there any methods to compute the potential average for the bulk? Additionally, I have another question: there are two approaches - interface with vacuum and superlattice - both widely used for this type of calculation. Should I expect to obtain the same results using both techniques?