My Community

Howdy,

I would like to ask a tricky question. Is it possible calculate electronic properties with both HSE+U? It is really poise in air. Admin was not recommend the HSE plus U together, that I read from somewhere. A group was said it is possible and they publish an article about this issue.
I have calculated electronic band diagram for PBE, PBE+U, HSE, HSE+U. The electronic band diagram of HSE+U is different than others. How I can concluded this? HSE+U is not working together, or it is valid for some "special" system?

Many Thanks,
Berna

Why would you try doing an HSE06+U calculation anyway? The U correction is meant to correct the self-interaction error, which is also the purpose of adding Hartree-Fock exchange with HSE06. You're almost certainly going to get poor results from this approach.