[Wien] qtl

[Peter Blaha]

In principle you could set the local rotation matix either (001) or (00-1).

Of course the m-dependend quantities will depend on the choice and will
just interchange sign.

In practice, I'd just choose one local rot matrix (the identity) for both
atoms.

>  I got a question about local rotation matrix.
> How do I have to set the local rotation matrix for 
> anti-ferromagnetic case ? Do I still use the magnetic
> direction that is defined in *.inso or do I have to use
> real magnetic moment direction for local z-axis direction ?
> 
> For example, let say I have a Gd hcp metal. 
> I have calculated anti-ferromagnetic states 
> with SO which defined (0,0,1) as magnetic moment direction.
> As a result, One atom has (0, 0, 1) and another has (0,0,-1) 
> as the magnetic moment direction. Now I want to run qtl calculation
> for m_l dependent DOS. How can I set the local rotation matrix 
> for second atom ? Is local z-axis direction (0,0,1) or (0,0,-1)?
> 
>  Thank you for your help
> 
> Yongbin
>  
> 
> 
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> 


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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