ABINIT Discussion Forums

Hey there,

I'm trying to use the HSE functional (ixc = -524) for a ground state lattice parameter calculation of Si. I've done convergence tests on my ecut, k-points, and pawecutdg, however I'm getting a lattice parameter of 5.7 Angs, and I can tell the calculations are far too quick. Is there something here I'm not seeing, is it even possible to do a hybrid + paw calculation in abinit? Is there another way I should be going about this? Apologies for the naivety, any help is much appreciated!

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

Jordan

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.