[Wien] Accurate calculation of small band gaps

2018-09-13 Thread
Dear Dr. P. Blaha and Wien2k users, I am learning WIEN2K and trying to calculate a material with a small gap about 10 meV. We want to get the value of the gap to be as accurate as possible and we have tested the convergence of K-mesh, the value of the gap barely changed with the increase of K

[Wien] The parameters to obtain an accurate small gap

2018-09-12 Thread
Dear Dr. P. Blaha and Wien2k users, I am trying to calculate a material with a very small gap about 10 meV, and I want to get the value of the gap to be as accurate as possible. How should I do it? For example, what setting parameters should be set? I know I should use a large K-mesh and set th