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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