[Wien] Components of spin momentum in crystal coordinate system

[Peter Blaha]

Yes, couple.f is part of lapwdm and it does as mentioned in the notes.

First of all, you may want to increase   iprx to 2   in lapwdm.f and 
recompile. You may then get the desired printout).

Then these matrices are used in xoper.f together with the corresponding 
input option.

Regards

On 2/19/20 5:07 PM, Артем Тарасов wrote:
> Dear Wien2K users,
> 
> In [Novak, 2006] I have found information about subroutine couplx. In 
> according to it: “Subroutine couplx now calculate matrices of all 
> components of spin and orbital momentum in crystal coordinate system
> 
> (sx, sy, sz, lx, ly, lz) and in coordinate system where quantization 
> axis is to the magnetization (sξ, sη, sζ, lξ, lη, lζ ).”
> 
> I suggest that this subroutine may be a part of lapwdm, but I cannot 
> find this data in the .outputdm file.
> 
> Could anyone help me with using this function?
> 
> Sincerely yours,
> 
> Artem Tarasov
> 
> Department of Solid State Electronics
> 
> SPSU.
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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