[Wien] In and spin orbit interaction

[Gerhard Fecher]

In calculations without SO, the In 4d states are well below the valence band.

If switching on spin orbit interaction the 4d states move to the Fermi energy and the accompanied band about half filled and occupied by only about 5 
of the d electrons. This appears for element In (tetragonal) as well as in cubic ternary compunds.

Any idea how to prevent that (may also effect Ga 3d electrons), so far I had no problems with other semi-corelevel that are close to
the valence band like p states in alkali metals when calculating with SO interaction.

Is there any reason that the QTL-B errors appear heaped when using SO ?
(mainly at the beginning of scf calculations, unfortunately I could not figure any clear systematic behind it up to now.)

Ciao
Gerhard

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Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz