[Wien] Magnetization axis, SOC, and rotation

[Gavin Abo]

Currently don't know if it is related, but topic sounds similar to the 
THETA and PHI I calculated before [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06838.html 
] and reciprocal vectors used for klist_band [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12479.html 
].


On 4/6/2018 5:15 PM, Zhu, Jianxin wrote:
>
> Hi Leandro,
>
> If it is with respect to the lattice vectors, is it with respect to 
> the primitive lattice vectors or conventional lattice vectors, when we 
> have fcc/bcc or bct structures?
>
> I see in other electronic structure codes that the spin axis 
> coordinate system is tied to the laboratory ie. Cartesian coordinate 
> system. I will look back into the definition.
>
> Thanks,
>
> Jianxin
>
> *From: *Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of 
> Leandro Salemi <leandro.salemi at physics.uu.se>
> *Reply-To: *A Mailing list for WIEN2k users 
> <wien at zeus.theochem.tuwien.ac.at>
> *Date: *Friday, April 6, 2018 at 5:05 PM
> *To: *A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Subject: *Re: [Wien] Magnetization axis, SOC, and rotation
>
> Dear Jianxin,
>
> The direction chosen in initso is with respect to the lattice vectors 
> (not to cartesian coordinates).
>
> For a cubic system, it does not really matter but it is not true in 
> general !
>
> For instance, if you have a tetragonal system, the magnetization along 
> 111 does not mean that the cartesian vector is 111.
>
> The cartesian basis xyz is something that we define and there exists 
> an infinite number of ways of defining it. On the contrary, the 
> crystallographic system is fixed once the atomic positions are known. 
> Hence, it would make sense to say that "the magnetization is along the 
> c-axis" while saying "along z" does not really mean anything.
>
> Best regards,
>
> Leandro
>
> ------------------------------------------------------------------------
>
> *From:*Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of 
> Zhu, Jianxin <jxzhu at lanl.gov>
> *Sent:* Friday, April 6, 2018 10:15:45 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Magnetization axis, SOC, and rotation
>
> Dear Leandro and Peter,
>
> Thanks for bringing this question up.
>
> Do I understand correctly that the direction like (001) in initso_lapw 
> is defined with respect to the Cartesian coordinate?
>
> As such, when we say (001),  it really means the magnetic moment axis 
> is along the z-axis, rather than the primitive  Bravais vectors or 
> conventional unit cell vectors.
>
> Thanks,
>
> Jianxin
>
> *From: *Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of 
> Leandro Salemi <leandro.salemi at physics.uu.se>
> *Reply-To: *A Mailing list for WIEN2k users 
> <wien at zeus.theochem.tuwien.ac.at>
> *Date: *Friday, April 6, 2018 at 8:35 AM
> *To: *A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Subject: *Re: [Wien] Magnetization axis, SOC, and rotation
>
> Dear Professor Blaha,
>
> Thank you very much for your answer.
>
> I've looked and those angles are given in the case.scfso (2nd line) !
>
> Best regards,
>
> Leandro
>
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