[QE-users] band gap calculated from scf vs nscf

[Leo Yang]

Dear QE users,


I was computing band gap with solvent effect basing on Environ. But I found the band gap from nscf calculation is much less than the one from scf calculation. This is the case never happened in the calculation without applying solvent effect. 


What is the issues leading to the difference? Is there any additional element from Environ I should add into input file for doing nscf calculation? It will be very helpful if you can solve my problem. Thank you.


Best wishes
Yang




--
Yang Zhou
University of Leeds    
UK
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