[Wien] No inversion symmetry in magnetic case?

[Peter Blaha]

No, without SO there is no spin-mixing. They are absolutely independent 
of each other.

Put a k-point into case.klist_band; x lapw1 -up -band; x lapw1 -dn 
-band; x lapw2 -up -band; x lapw2 -dn -band

and you can plot the spin-density of this k-point using xcrysden or   x 
lapw5 -up  with the proper in5 file.


Am 13.05.2022 um 09:13 schrieb 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 <mailto:pblaha at theochem.tuwien.ac.at>
> *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
>
>
>
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> -- 
> -----------------------------------------------------------------------
> 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
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-- 
-----------------------------------------------------------------------
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
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