[Wien] Q: symmetso - B type symmetries

[Eeuwe Zijlstra]

Dear all:

I am trying to do a spin-polarized calculation with spin-orbit coupling
for a system without inversion symmetry. I noticed that "symmetso" keeps
the B-type symmetries, which it should not, according to the Userguide
(Ch. 9.1).

The same behavior has already been noted before in this mailing list on
Monday September 23, 2002 by Torsten Andersen, who wrote: "I still believe
there is an undocumented feature (or bug) in symmetso for this CXY case.
It also did not remove the B types, as it should according to the manual,
p. 129, for a system without inversion symmetry such as this one."

Unfortunately, nobody has addressed Torsten Andersen's latter point in
this mailing list (at least, I couldn't find it).

I would like to know, whether the above-mentioned behavior of symmetso is
a bug or the correct behavior (in which case I somehow misinterpreted Ch.
9.1 of the Userguide).

Any additional information will be highly appreciated!

Sincerely,


Eeuwe Sieds Zijlstra
Postdoctoral Fellow
Department of Physics
Brock University
St. Catharines, Ontario
Canada