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

[Niedermayr, Arthur]

Hello wienusers,


I wanted to do a scf calculation (WITH spin-orbit interaction) in a spin polarized 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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