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

Wed Nov 30 22:31:59 CET 2016

I think this is also true for P213.

As I said, I think the statement in the UG is wrong. symmetso is correct.

Am 30.11.2016 um 22:00 schrieb "Niedermayr, Arthur":
> Hello wienusers,
> thank you all for your thoughts!
>
> @ Mr. Nestoklon: Thank you, I will for sure try your solution.
> @ Mr. Fecher: Sorry that I didn't mention it,
>
>
> I got the too-high-symmetry issue, when I exactly did what you said:
> (all in w2web)
> 1) scf without spin orbit
> 2) initso_lapw in w2web
> 3) rerun scf with spin orbit.
> For the 0 0 1 (h k l) axis, I got a four-fold symmetry (amongst others
> there are 2 B symmetry options (mirror planes)); in this case (= 001)
> only 2 symmetry operations should remain.
> A magnetisation axis in 001 for the P213 group should definitely have a
> lower symmetry than in 111 (in 111 direction you said that there should
> remain 3 options)
> What did you actually mean by saying: <<The details of the symmetry
> operations and which HAVE TO BE REMOVED should all be in the output of
> symmetso>>? Do I have to remove them manually?
> @ Mr. Blaha: As far as I know  <<spin-orbit does not break
> time-inversion symmetry and these B-symops times time-inversion are
> still valid operations>> isn't true  for the group P213. Please correct
> me if I am wrong :)
>
>
> Best regards
> Arthur Niedermayr
>
> Ps: using wien2k 14.2, all patches are installed.
>
>> -------- Original Message --------
>> Subject: Re: [Wien] initso and symmetso (NO inversion symmetry)/ too
>> high symmetry
>> Local Time: 30. November 2016 7:11 PM
>> UTC Time: 30. November 2016 18:11
>> From: fecher at uni-mainz.de
>> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>>
>> 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>
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>> >
>> >
>> >
>> >
>> > _______________________________________________
>> > Wien mailing list
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>> >
>>
>> --
>>
>> 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
>> --------------------------------------------------------------------------
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>
>
>
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-- 
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