Dear all, I am trying to use VASP&wannier90 to calculate monolayer beta-RhBi2 band structure. Then I have the problem with "unable to satisfy Bi with any of xx shells" error. While the bulk band structure works well.
I looked for possible solutions, and I have tried to change the parameter "k_mesh_tol" and "search_shell" both to much bigger values. It still does not work. Some related codes are attached. Many thanks for potential solutions. Houchen
<<attachment: RhBI2.zip>>
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