ABINIT Discussion Forums

Finally, someone come to reply me. Thanks. Actually, with more empty bands taken into account, the gap shows between the 18th and 19th band. This is a good news. On the other hand, even I did a careful convergence analysis, I still can not have the good results. I can even have a negative gap which ...

Finally, someone come to reply me. Thanks. Actually, with more empty bands taken into account, the gap shows between the 18th and 19th band. This is a good news. On the other hand, even I did a careful convergence analysis, I still can not have the good results. I can even have a negative gap which ...

Jordan wrote:You should not use hybrid functional within abinit for the moment.

Jordan

I'm also trying to correct the band gap by using HSE hybrid functional for ZnO.

Can you help me?

I posted a topic un "GW calculation"

Thanks a lot.

Have a good day.

Hello everyone, I'm running the calculation of ZnO. The gap energy calculated is around 0.66eV which is much lower than the experimental result. So I'm trying to make a correction of the gap by the GW calculations. But I've got a problem. With a plasmon-pole model calculation, I have the following r...