[Pw_forum] problems on LiF bandstructure

[evan]

Dear Q.E. Users

Recently, I calculated the band structure of LiF with hybrid functional, specifically with HSE flavor. However, the obtained band gap is 12.2 eV (the experimental one is 14 eV), and the corresponding value obtained within LDA functional is 8.7 eV. Is there any method to improve the theoretical band gap bringing it more close to the experimental one?

And another question, I calculated the dos of bulk LiF, but the results seem to be strange to me, as the integrated dos to Fermi energy (shifted to 0 eV, see attachments) is 6 electrons, actually there 8 electrons in the primitive unit cell of LiF. Can you tell me why?

The results are obtained by postprocessing of the files produced in one scf calculation, respectively. I am sure the results are converged with respect to the energy cutoff. The scf and postprocessing files are attached. The Q.E. code employed is version 5.2.0. Thank you in advance.

Regards

Evan

University of South China 
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