[Wien] LDA+U +SOC calculations

[Xavier Rocquefelte]

Dear Sylwia

I will give you a chemist answer, which appears to work properly in many 
cases.

If you have 3d elements, the crystal field (CF) is usually larger than 
SOC, thus I will do first orb, and then include SO.

If you have 4f elements, the SOC is usually larger than the CF, thus I 
will do first SO and then add orb.

It is not a general recipe. It must be adapted to the system and you 
have to try.

Best Regards

Xavier


Le 20/03/2018 à 18:01, Sylwia Golab a écrit :
> Dear Mr Blaha and others,
>
> my question seems to be trivial and I am sorry about that, but I 
> cannot find clear answer:
> what should we do first: calculations with SOC (without orb) and then 
> include orb or calculations with orb (without SOC) and then include SOC?
>
> Best regards,
> Sylwia
>
>
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