[Wien] Spin Orbit

[Stefaan Cottenier]

> 4.run[sp]_lapw -so
> my question is that last step should be run up to proper convergency
> or just
> one iteration is enough (however DIS jumps!!)

To convergence! (non-selfconsistent SO-coupling corrections were done 
long ago, when computer facilities did not allow to go to convergence).

If initso reduces the symmetry, then it is better to start directly 
with that reduced symmetry also for the calculations without spin-
orbit. You loose some time there, but it will give you a much smaller 
charge distance at the beginning of cycle with -so, and it allows to 
see in a cleaner way how e.g. the energy is affected by including spin-
orbit.

Don't forget that you should test the stability of your results with 
respect to Emax. Often Emax=3.0 or (much) more is needed.

Stefaan