[Pw_forum] What occupation should be used

[Izaak Williamson]

Hello everyone,


I am doing calculations on Cu3N which is found theoretically to have a band gap around 0.3eV whereas experiments give a value around 1eV. My question is, should I use smearing for this system?

Thanks

-- 
Izaak Williamson
Research Assistant
Physics Department
Boise State University
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