Re: [Wien] [SPAM?] How to select the appropriate nband in hybrid functionals calculations

First of all: Setting nband to n_occupied + 1 works tecnically, but the results will NOT be converged. This was discussed numerous times. In principle nband should be tested, until eg. the gap is converged. Typically you need 10-50% more bands than n_occupied. Second: You get the DOS only

[Wien] How to select the appropriate nband in hybrid functionals calculations

Dear Prof. Blaha?? Thank you very much for your kindly reply. While browsing previous discussions, I noticed that the DOS energy range of LDA/GGA calculation is determined by case.in1, and the DOS energy range of hybrid functional calculation has nothing to do with case.in1, but is related t