[QE-users] Inconsistency between DOS and Band structure

[Tone Kokalj]

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