[Wien] Spin-orbit

[Stefaan Cottenier]

I did not verifyi anything, but just looking at your files there is an  
inconsistency:

your case.inso:
  1     -3.04    0.005 STOP    atom number,e-lo,de (case.in1), repeat NX times

your case.in1:
  1   -1.27      0.010 CONT 1
  0   -3.04      0.005 STOP 1

This means you put the p1/2 orbital at the energy of an s-orbital,  
which is wrong.

Stefaan



> Dear Prof. P Blaha,
>
> I wished to count the test for spin-orbital interaction for metal
> Th (as it has been made in Phys. Rev. B, v. 64, p. 153102 (2001)).
> I precisely carry out instructions and I create files (Th.inso and
> Th.in1)...
> But p1/2 - p3/2 splitting it is impossible. Can be, I not truly do
> something.
>
> Where I am mistaken ?
>
> Yours faithfully,
>
> Igor Shein



-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
Celestijnenlaan 200 D
B-3001 Leuven (Belgium)

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e-mail: stefaan.cottenier at fys.kuleuven.be


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