[Wien] The parameters to obtain an accurate small gap
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bxy1202 at 126.com
Wed Sep 12 11:33:31 CEST 2018
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 the convergence LIMIT to be small. What else can I do?
Thank you,
Xiangyan Bo
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