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
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
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