[Pw_forum] A problem with HOMO and LUMO for CdS

[Olga Sedelnikova]

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?

-- 
Thanks and regards,
Olga Sedelnikova
Nikolaev Institute of Inorganic Chemistry of SB RAS, Novosibirsk, Russia
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