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

[Peter Blaha]

As far as I know, initso (in a spin-polarized case) is supposed to 
create case.ksym anyway, so there is no need do this copying ??

Or is there a bug in (recent) initso ??

On 11/30/2016 03:00 PM, Mikhail Nestoklon wrote:
>
> 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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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