[Wien] Where do one find spin orbit coupling contribution matrix

[Peter Blaha]

There is no such information.

What you can do is switching off selectively the SO contribution for 
individual atoms. When you then compare your anisotropy energies, you 
can find out the contributions from different atoms.

PS: In most cases it is trivial due to the heavy atom ...., when you 
have several heavier atoms, then such an analysis might make sense.

On 7/5/19 7:48 AM, Tuvshin D wrote:
> Dear Users, after spin orbit calculation of MCA is finished, where can I 
> get orbital contribution matrix to see which atoms of the system gives 
> most of anisotropic energy.
> 
> Best, T.
> 
> 
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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