[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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