[Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

[Mikhail Nestoklon]

To avoid this behavior (which, I believe, is a bug) and DO NOT assume inversion if it does not exist in the structure I do the following:  
AFTER initso_lapw I copy original structure with the proper symmetry to the one which is used in k generation
$ cp *.struct *.ksym
After this, rerun the k generation by
$ x kgen -so
and then proceed as usual.

Sincerely.
Mikhail.


>
>Hello wienusers,
>
>
>I wanted to do a scf calculation ( WITH spin-orbit interaction ) in a  spin polarize d system  WITHOUT inversion symmetry (space group P213).
>But I have a problem with the symmetry options:
>
>According to the manual
><<Depending on the presence of inversion symmetry it will keep (inversion is present) or remove the B-type operations.>> (in the beginning of chapter 9)
>there shouldn't be B-type operations, but in the  *.ksym / *.klist / *struct_so file I have a too high symmetry and the B-type symmetry operations are still there.
>
>I also don't understand what is meant with this steatment:
>
><<If you don’t have inversion symmetry in the original structure, you must not “add inversion”in KGEN.>> (chapter 4.5.5)
>
>How can I kill the B-type symmetry operations? Is it possible to do that via the w2web environment or do I have to edit some ksym or struct files manually?
>
>
>Best regards
>Arthur Niedermayr
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