Dear QE Community, I am trying to find a way to make electrostatic image interaction correction for a non-cubic structure.
Since Makov-Payne correction is only valid for cubic lattices in QE, Have anyone tried another approach? In the following paper : "T. R. Durrant, S. T. Murphy, M. B. Watkins and A. L. Shluger, Relation between image charge and potential alignment corrections for charged defects in periodic boundary conditions, *The Journal of Chemical Physics*, 2018, *149*, 024103." A correction method was developed based on the direct solution of the Poisson equation for charge models constructed directly from DFT calculations. To apply that method. a Poisson solver is needed. Does anyone know a user-friendly one that also implements periodic boundary condition? All the best, Shehab Shousha Research Assistant, Department of Mechanical Engineering The American University in Cairo (AUC)
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