Re: [Wien] Error during NMR calculations

Dear Prof. Peter Blaha and Gavin Abo, Thanks for your response and suggestions! I will try to resolve it. By the way, I have tried NMR calculation on other material (containing 56 atoms) using same way and it works well for NMR calculations in parallel mode. Regards Sandeep On Tue, Sep 11, 20

Re: [Wien] The parameters to obtain an accurate small gap

Dear Xiangyan, 10 meV is more than very small! However, accuracy and parameters to adjust (or tune) will really depend on the material, the size of the unit cell, the nature of the bonding... If you want a more accurate answer, we need a more accurate question ;) Cheers Xavier Le 12/09/2

[Wien] The parameters to obtain an accurate small gap

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