ABINIT Discussion Forums

Posted: **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!

Posted: **Fri Mar 22, 2019 5:28 pm**

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

Posted: **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

spin-orbit calculation with HSE functional