spin-orbit calculation with HSE functional

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ryne60
Posts: 18
Joined: Thu Dec 06, 2018 8:57 am

spin-orbit calculation with HSE functional

Post by ryne60 » Fri Mar 22, 2019 1:45 pm

Hi all,

I've been trying to do a spin-orbit calculation with a HSE functional, but the calculation always stopped with the following error:

Hartree-Fock option can be used only with option nspinor=1.


Is there a way to make spin-orbit calculations compatible with any HSE functional in ABINIT?

Thanks!

ebousquet
Posts: 313
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: spin-orbit calculation with HSE functional

Post by ebousquet » Fri Mar 22, 2019 5:28 pm

Dear ryne60,
This means that this option is not yet implemented, sorry...
Best wishes,
Eric

ryne60
Posts: 18
Joined: Thu Dec 06, 2018 8:57 am

Re: spin-orbit calculation with HSE functional

Post by ryne60 » Mon Mar 25, 2019 9:35 am

Thanks, Eric!

By any chance, do you know when ABINIT will be able to include SOC within HSE functionals?

Ryky

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