[Wien] local coordinate of Spin

[Ruoshi Jiang]

Thanks, Sir.

Since the spin orbit coupling calculation will mix the spin up and spin dn together, the eigenvector now is spin dependent.

When we calculate the full BZ eigenstate through the symmetry operations from the irreducible k points. We need to rotate not only the space, but also the spin. How do we represent the basis in spin degree of freedom? Shouldn’t we need the local coordinate of the spin?

We can find the local coordinate in space in case.struct (LOC ROT MATRIX). Is there any information about the spin?

Looking forward to your reply.

Best wishes,
Rossie.


From: Peter Blaha
Sent: Monday, May 23, 2022 12:01 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] local coordinate of Spin

Look at case.outputdm*


Am 22.05.2022 um 17:53 schrieb Ruoshi Jiang:
> Dear Wien2k users,
> 
> When we calculate the spin-orbit coupling case, we choose the local Sz 
> to be parallel to the direction of the chosen magnetization direction(in 
> case.inso).
> 
> But what about the Sx, and Sy direction? What is the local coordinate of 
> the spin? It seems different with the local coordinate of the space.
> 
> Looking forward to your reply.
> 
> Best,
> 
> Rossie.
> 
> 
> _______________________________________________
> 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

-- 
--------------------------------------------------------------------------
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
-------------------------------------------------------------------------
_______________________________________________
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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20220523/c7a713ac/attachment.htm>