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

Eeuwe Sieds Zijlstra zijlstra at physik.uni-kassel.de
Thu Nov 10 14:09:02 CET 2005


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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