[Wien] local coordinate of Spin

[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
Sent: Sunday, May 22, 2022 11:57 PM
To: wien at zeus.theochem.tuwien.ac.at
Cc: Lyudmila Dobysheva
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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