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

[Fecher, Gerhard]

I did recently calculations for that space group with SO for spinpolarized cases.
The details of the symmetry operations and which have to be removed should all  be in the output of symmetso
I had no problems
Maybe you wish to use 1 1 1 for the quantisation axis, in that case only three operations should remain
(I used both  0 0 1 and 1 1 1)

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pblaha at theochem.tuwien.ac.at]
Gesendet: Mittwoch, 30. November 2016 17:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

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
>     _______________________________________________
>     Wien mailing list
>     Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>
>     http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>     SEARCH the MAILING-LIST at:
>     http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

--

                                       P.Blaha
--------------------------------------------------------------------------
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
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html