spin-orbit calculation with HSE functional

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spin-orbit calculation with HSE functional

Postby ryne60 » Fri Mar 22, 2019 2:45 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!
ryne60
 
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Re: spin-orbit calculation with HSE functional

Postby ebousquet » Fri Mar 22, 2019 6:28 pm

Dear ryne60,
This means that this option is not yet implemented, sorry...
Best wishes,
Eric
ebousquet
 
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Location: University of Liege, Belgium

Re: spin-orbit calculation with HSE functional

Postby ryne60 » Mon Mar 25, 2019 10:35 am

Thanks, Eric!

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

Ryky
ryne60
 
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