[Wien] LDA+U +SOC calculations

[Karel Vyborny]

Why not running both at the same time (runsp_lapw -so -orb)? Is there any 
problem about it?

Karel



--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459


On Tue, 20 Mar 2018, Xavier Rocquefelte wrote:

> 
> 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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