[Wien] local coordinate of Spin

[Ruoshi Jiang]

Dear Sir,

Thanks very much!!!

I can see the spin rotation matrix information in case.outputdm* file. 

Best wishes,
Rossie.


From: Peter Blaha via Wien
Sent: Monday, May 23, 2022 12:59 AM
To: wien at zeus.theochem.tuwien.ac.at
Cc: Peter Blaha
Subject: Re: [Wien] local coordinate of Spin

Only lapwdm  gives you information about both, the spin and the orbital 
moment of a magnetic spin-orbit calculation. Without lapwdm you will not 
get any information about orbital moments or directions ...

Create case.indmc  (you can use init_orb -orb or copy it from 
SRC_templates).

x lapwdm -so -up


Am 22.05.2022 um 18:09 schrieb Ruoshi Jiang:
> Thanks for the reply,
> 
> I know case.inso shows the vector of the magnetic moment, which is the 
> exact direction that the local coordinate of Sz point to.
> 
> What’s the local coordinate of S_xy plane? Do you have any information 
> of that? Is there any transformation matrix from the global to local spin?
> 
> Sorry, Sir.  I can’t find the case.outputdm* file in my calculation.
> 
> Best,
> 
> Rossie.
> 
> *From: *Lyudmila Dobysheva via Wien <mailto:wien at zeus.theochem.tuwien.ac.at>
> *Sent: *Sunday, May 22, 2022 11:57 PM
> *To: *wien at zeus.theochem.tuwien.ac.at 
> <mailto:wien at zeus.theochem.tuwien.ac.at>
> *Cc: *Lyudmila Dobysheva <mailto:lyuka17 at mail.ru>
> *Subject: *Re: [Wien] local coordinate of Spin
> 
> 22.05.2022 19:53, Ruoshi Jiang wrote:
> 
>  > 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.
> 
> You are to give in the inso the direction of magnetic moment, that is
> 
> vector (Sx, Sy, Sz)
> 
> Best wishes
> 
> Lyudmila Dobysheva
> 
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