[Wien] Q: symmetso - B type symmetries

[Torsten Andersen]

Dear Dr. Zijlstra,

Eeuwe Zijlstra wrote:
> 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).

Well, it is just a little inconsistency, and actually I had forgotten 
all about the mail you mention below. I usually just remove the B-type 
symmetries by hand once symmetso has identified them, then run init_lapw 
again. Before the existence of symmetso, one had to identify them 
oneself, then remove them...

Best regards,
Torsten Andersen.
> 
> 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
> 
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-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/