[Wien] spin-obital coupling (LSDA+SO)

[hamad@fhi-berlin.mpg.de]

Dear Stefaan,
        Thanks for the information.
Best wishes
Bothina
>
>>     Regarding your discussion, does this mean that this 'Relativistic
>> Local Orbitals' (RLO), is needed only for elements with 6p1/2
>> orbitals, what if we have a lighter element like Tungsten??
>
> RLO's are important for p semi-core states in heavy atoms, as the 6p
> for Th. I don't know whether anyone examined it systematically, but
> for sure it will have some effect on the 5p in W as well. You could
> test it by examining properties as a function of Emax without RLO, and
> then do the same with RLO. Most likely you'll see that you can use a
> smaller Emax (and hence have a faster calculation) for the same
> accuracy if the RLO is added.
>
> Mind this: http://www.wien2k.at/reg_user/limitations/
>
> "In spin-orbit calculations with relativistic local orbitals (RLO's)
> the EFG (and also the dipolar Hyperfinefields) are wrong.  Use RLO's
> only for energies."
>
> Stefaan
>
>
>
>>
>> Best wishes
>> Bothina
>>
>>>
>>>>  Should We consider the SO for only the p orbitals?
>>>>
>>>>
>>>>
>>> SO is always applied to all orbitals -- perhaps you are confused by the
>>> 'Relativistic Local Orbitals' (RLO), which are auxiliary basis
>>> functions
>>> to avoid the need going to *very* large Emax values, and which are
>>> defined in the case.inso file as well?
>>>
>>> Stefaan
>>>
>>>
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>>
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>
>
>
> --
> Stefaan Cottenier
> Instituut voor Kern- en Stralingsfysica
> K.U.Leuven
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> B-3001 Leuven (Belgium)
>
> tel: + 32 16 32 71 45
> fax: + 32 16 32 79 85
> e-mail: stefaan.cottenier at fys.kuleuven.be
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>
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