[Wien] What is p-1/2 LOs ?

[Chur Allen]

    I am just a beginer and thank your for your explanation.
    You mean , for those which have 5p/6p as valence state, we dont need to 
use p-1/2.
If I calculate PbTe with spin orbit, I only need to "put a zero in the line 
......" according to your last reply.Is it right?
   But if i add p-1/2 for Pb,I can still get almost the same result. Does it 
mean this result is not reasonable?



>>   Do you mean that the El in case.inso is the energy of a p 1/2 local
>>orbit,ie. the El for l=1 (LO)?
>>   After a calculation without SO, I check the case.scf file and  Choose 
>>the E-p-low(or high) as the El.Then run the calculation with SO.Is that 
>>right?I wondering.
>
>You can find it more easily from the (semi-core) p-line in your case.in1. 
>But again, if you don't have 5p or 6p semi-core states (= with the 5p/6p as 
>deep states, like for Ta/Db, not with the 5p/6p as valence states, like for 
>Sn/Pb) then there is no need to use p-1/2.
>
>Stefaan
>
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