[QE-users] different band gap calculated from scf and nscf after applying environ

[Leo Yang]

Dear QE users,


I get almost exactly same band gap calculated from scf and nscf in normal calculation (2.27 eV), but after applying solvent issue (based on environ), the band gap from scf turns to be 2.95 eV while the one from nscf drops to 1.32 eV. It so confuses me that why there is a difference between scf and nscf in aspect of band gap after applying environ. It will be very appreciated if you can solve my problem. Thanks.


Best,
Yang




University of Leeds
Yang Zhou 
Uk  
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