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

[Tuvshin D]

 Thank you for your attention, got it.
 

 
 

 
 
>  
> On Jul 12, 2019 at 22:37,  <Peter Blaha (mailto:pblaha at theochem.tuwien.ac.at)>  wrote:
>  
>  
>  
>  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 
> -------------------------------------------------------------------------- 
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna 
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 
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