[Wien] Slab symmetry with SOC

[pluto at physics.ucdavis.edu]

Dear WIEN2k experts,

I am calculating 29-atom Fe(001) slab with SOC with easy axis along [100].

Without SOC one can find more symmetries, and one has only 15 inequivalent
atoms. However, when performing the calculation with such slab the results
are different compared to the complex calculation with "pure" slab of 29
atoms. I believe that the correct result in this calculation is that
surface bands along [100] and [-100] are the same, and bands along [010]
and [0-10] are different. So one should have 3 slightly different set of
surface bands: along [100] (identical to [-100]), [010], and [0-10].

Of course on the opposite surfaces of the slab things will have the
inversion symmetry.

I believe that one of the programs, e.g. symmetso should in principle be
able to find out, whether the symmetries are correct or not, and produce
the correct struct file, which is possibly a bit more symmetric than the
original file.

Please advise.

Regards,
Lukasz