[Pw_forum] A problem with HOMO and LUMO for CdS

[Tone Kokalj]

On Tue, 2017-06-06 at 15:49 +0700, Olga Sedelnikova wrote:
> Dear Sir,
> 
> I have made a scf calculation for wurtzite CdS. After  convergence, I
> found that the  HOMO lies above the LUMO 
> (highest occupied, lowest unoccupied level (ev):     9.9201  
>  8.8829).
> 
> Could you suggest the source of such strange result?

Your structure makes no sense: it's "miles" away from wurzite. The
atoms are too close, so much so that the total energy is highly
positive, 2813 Ry !?! 

You should first correct the structure.

Best regards, Tone Kokalj
-- 
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax: +386-1-251-9385)