[QE-developers] Eigenvalue difference between 'scf' and 'bands' calculations

[Jung-Hoon Lee]

Dear Developers, 

I’ve been trying to compute the band structure of UIO66 MOF. Interestingly, however, the computed eigenvalues obtained from ‘bands’ calculation are very different from those obtained from ’scf’ calculation as attached. Since the band gap is at the gamma point I’ve compared eigenvalues at the gamma point. The band gap difference at the gamma point is about about 2.4 eV. This is very strange…could you take a look at input and out files? 

Thank you, in advance, for your help. 

Cheers,
Jung-Hoon


--
Jung-Hoon Lee, Ph. D.

Senior Research Scientist
Computational Science Research Center
Korea Institute of Science and Technology (KIST)

Email: jhlee84 at kist.re.kr
https://sites.google.com/site/junghoonleedavid/ <https://sites.google.com/site/junghoonleedavid/>
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