HSE hybrid functional in Abinit

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pseu
Posts: 1
Joined: Sat Mar 21, 2015 10:49 am

HSE hybrid functional in Abinit

Post by pseu » Wed Mar 25, 2015 3:00 pm

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!
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Jordan
Posts: 282
Joined: Tue May 07, 2013 9:47 am

Re: HSE hybrid functional in Abinit

Post by Jordan » Sun Mar 29, 2015 12:21 pm

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

Jordan
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Lantao
Posts: 4
Joined: Wed Apr 08, 2015 4:29 pm

Re: HSE hybrid functional in Abinit

Post by Lantao » Thu Apr 09, 2015 1:10 pm

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.
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