Before starting SCF cycle for calculating energy or band structure its necessary to optimize the parameters e.g., RKmax, K-mesh, Gmax in WIEN2k as well as any DFT code. Is there any script file in WIEN2k which may be used for convergence test of the parameters? Kindly let me know if there's any such reliable source.

More Santanu Pathak's questions See All
Similar questions and discussions