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

[Stefaan Cottenier]

>     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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-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
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B-3001 Leuven (Belgium)

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