[Pw_forum] ZnAlO4 Band gap

[ashkan shekaari]

Dear Winfred
Your conv_the is too big

Best Wishes
Ashkan Shekaari
Independent Researcher on Soft Condensed Matter and Computational
Physics/Chemistry
Tehran, Iran.
shekaari at gmail.com
On May 15, 2015 6:33 PM, "Winfred Mulwa" <mulwawinfred at gmail.com> wrote:

> Dear all,
> I am calculating the band gap of ZnAlO4 using the attached inputfile.
> My results show a band gap of 10eV compared to experimental value of 3.8eV.
> Please somebody tell me where i went wrong.
> Regards
> Mulwa Winfred.
> D Phil Student, Computational Material Science Group,
> University of the Free State - QwaQwa,
> South Africa.
>
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