Dear Wannier90 Team, I am performing Wannierization for a 2D semiconductor using two different k-point meshes. For a 12×12×1 mesh, the total spread converges to about 6 Ų, whereas for a denser 24×24×1 mesh, it increases to about 10–12 Ų. In both cases, the Wannier-interpolated bands reproduce the DFT bands very accurately.
I also observe that the real-space Hamiltonian decays much faster for the 12×12×1 mesh (about 4 orders of magnitude by ~30 Å), while for the 24×24×1 mesh significant terms persist up to ~80 Å. Since a denser k-mesh is generally expected to provide a more accurate representation, I am puzzled by the increase in spread and the slower Hamiltonian decay. *Does a larger spread necessarily imply less localized Wannier functions, or are there better metrics to assess localization and Wannierization quality in this situation?* Thank you for your guidance. Best regards, Ayush Gaurav Master's Student, Materials Engineering Indian Institute of Technology Kharagpur
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