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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