On Sat, 2021-01-16 at 20:15 +0900, 후신 부지드 wrote: > Hello, > I calculated the electronic band structure and DOS > for [C5H9–NH3]4CdBr6 organic-inorganic semicondcutor. I found it has > a band gap of ~3.65 eV. However the DOS shows much smaller gap. Does > anyone know the origin of such difference ?
Perhaps the reason is a too large smearing? Try to recalculate DOS with much smaller degauss. Best regards, Tone -- Jožef Stefan Institute, Ljubljana, Slovenia _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
