[Wien] Which notation for the spin direction in hexagonal structure

[Laurence Marks]

3 index notation is used everywhere in Wien2k.

On Tue, Oct 11, 2016 at 9:40 AM, Zhu, Jianxin <jxzhu at lanl.gov> wrote:

> Dear Xavier,
>
> It means it is not defined with respect to the primitive lattice vectors.
> The lattice parameters given in case.struct file are sometimes for the
> conventional unit cell.
>
> I appreciate if you can confirm.
>
> Thanks,
>
> Jianxin
>
>
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Xavier
> Rocquefelte <xavier.rocquefelte at univ-rennes1.fr>
> Reply-To: A Mailing list for WIEN2k users <Wien at zeus.theochem.tuwien.ac.at
> >
> Date: Sunday, October 9, 2016 at 5:00 AM
> To: "wien at zeus.theochem.tuwien.ac.at" <Wien at zeus.theochem.tuwien.ac.at>
> Subject: Re: [Wien] Which notation for the spin direction in hexagonal
> structure
>
> Dear Colleague
>
> The notation is with three indices.
>
> It will be along the directions defined in your case.struct file.
>
> In other words, if you put 0 0 1, it will be along the c-axis of your
> case.struct file.
>
> Best Regards
>
> Xavier
>
>
>
> Le 09/10/2016 à 12:52, Abderrahmane Reggad a écrit :
>
> Dear Wien2k users
>
> I want to introduce the spin-orbit coupling in my calculation for a
> hexagonal structure.
>
> Would you inform me which notation should we use to introduce the spin
> direction : that of 3 indicesor that of 4 indices.
>
> NB: The spin direction for my case is the z direction
>
> Best regards
>
> --
> Mr: A.Reggad
> Laboratoire de Génie Physique
> Université Ibn Khaldoun - Tiaret
> Algerie
>
>
>
>
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-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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