[Wien] No inversion symmetry in magnetic case?

[Ruoshi Jiang]

Dear Sir,
Thanks for the kind reply,

But how to calculate the spin density from those k points using the time inversion symmetry? 

Will the spin up and spin dn channel mix together? I am a little confuse about that.

Looking forward to your reply.

Thanks,
Rossie


From: Peter Blaha
Sent: Friday, May 13, 2022 2:47 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] No inversion symmetry in magnetic case?

Without spin-orbit coupling, magnetism is NOT connected to the lattice. You should not think about a magnetization "direction", you may just think about majority and minority spin (or alpha and beta), which are not affected by spatial symmetry operations, but you should not think about a "z-direction" and a possible flip of this direction.
You can always check your calculations using    x kgen -fbz   or x kgen -so  and compare the results with a calculation with just  x kgen  (always with the identical k-mesh).
Am 13.05.2022 um 08:36 schrieb Ruoshi Jiang:
Dear Sir,
 
We can add the time inversion symmetry to generate the kgen when we don’t have the inversion symmetry.
 
I know it’s same when non-magnetic case.
 
But in magnetic case, the time inversion symmetry will flip the spin direction, which is not same as the inversion symmetry. 
 
Can we do it the same way?
 
In the userguide, it said the magnetic + soc is not available, what about the pure magnetic case?
 
Kind Regards
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: +43-158801165300
Email: peter.blaha at tuwien.ac.at          
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
-------------------------------------------------------------------------

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20220513/a5e2bb05/attachment.htm>