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

[Yifan Ding]

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 to nband(http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-September/019859.html). I used 8*8 k points in YS-PBE0 calculation, which is the same as that in PBE calculation. This setting does cause the calculation to be too slow. I understand the method you introduced to select nbands. I will follow your instruction and try it, and thank you again for your detailed explanation.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20210510/9b79941f/attachment.htm>