[Wien] p1/2 relativistic local orbitals: 6 per atom?

[georg at chem.au.dk]

the name p1/2 orbitals just refers to the radial function. For the angular part
they are added using the "non-relativistic" spherical harmonics. Thus there are
three p's pr atom pr spin - totally 12

  best wishes Georg

Quoting Eeuwe Sieds Zijlstra <zijlstra at physik.uni-kassel.de>:

> Dear all,
> 
> While playing with the electronic structure of bismuth I noticed something 
> that I do not understand.
>  
> For Bi LAPW1 gives me 47 eigenvalues at the Gamma point up to Emax = 2.6 Ry.
> Correspondingly the "MATRIX SIZE=" 94 in LAPWSO (47 for spin up and 47 for 
> spin down). When I add relativistic p1/2 local orbitals the matrix size in 
> LAPWSO becomes 106. There are two atoms per unit cell, so 6 orbitals are 
> added per Bi atom. But there are only two j=1/2 states, namely, mj = 1/2 and
> 
> mj = -1/2. I checked that LAPW1 still gives 47 eigenstates up to Emax.
> So, my question is:
> 
> Are p3/2 orbitals also added or is there another technicality that explains 
> this? 
> 
> Any help would be much appreciated!
> 
> Sincerely,
> 
> Eeuwe Sieds Zijlstra
> 
> Theoretische Physik
> FB 18, Universitaet Kassel
> Heinrich-Plett-Str. 40
> 34132 Kassel
> Germany
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> 


-- 
Georg Madsen
Department of Chemistry
Aarhus University
DK-8000 Århus C
Denmark
tlf (+45) 89423885
http://www.chem.au.dk/~webuorg/gm.html