[Wien] Spin orbit not splitting bands

lmakinistian@ceride.gov.ar lmakinistian at ceride.gov.ar
Tue Oct 10 22:15:41 CEST 2006


Dear colleagues,

I have been trying tu run PbI2 with spin-orbit coupling  and have found an
unexpected behaviour: it is as if  the spin-orbit coupling was not runnig.

Although I know from the literature and from our Wien97 runs that
spin-orbit is important in the Lead Iodide, bands from runs with Wien2k
with spin-orbit coincide almost exactly with runs made without spin-orbit.

Here are some facts about my runs   WITH spin-orbit:

1)runs converge with no problem (i.e., iterations stop after the energy
error goes below the specified threshold),
2)I can see in the .dayfile that the LAPWSO is being run in each cycle (as
it should),
3)checking the .outputso, there indeed are twice the number of eigenvalues
there were in the run without spin-orbit, BUT thre is no splitting:
eigenvalues appear with a double degeneracy,
4)I have tried running with and without RLO (chosen in .inso file), but no
differences came up,
5)I also tried widening the energy window in the .inso file and in .in1
file, unsuccessfully

I have thoroughly checked the manual and, sincerely, have run out of ideas.
I hope someone will be able and willing to give me a hand with this issue.

Thanks a lot,

Leonardo Makinistian



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