Dear Winfred Your conv_the is too big Best Wishes Ashkan Shekaari Independent Researcher on Soft Condensed Matter and Computational Physics/Chemistry Tehran, Iran. [email protected] On May 15, 2015 6:33 PM, "Winfred Mulwa" <[email protected]> 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. > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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