[Wien] ask a question about Rotation Matrix and proper LM values again

[Peter Blaha]

Hi,
I cannot remember anymore, WHY you wanted to use a non-default Rotation matrix.

Anyway, in the meantime we have the program "qtl", which can calculate the
qtl-file (and then the DOS) in any coordinate system you like. Thus it is not
necessary to run the scf-cycle with a specific loc.rot., but you can for
analysis rotate the coordinate system as you like in qtl.

The latest released qtl-version may still have some bugs in it, but you still
could try it. The next release (1 month or so) should have less problems
(spin-orbit,... ++++)

Kong Shi schrieb:
> Dear Peter Blaha:
>          I'm a user of  WIEN2k. I ever enquired how to use the 
> non-default Rotation Matrix on mail list and I got the feedback from 
> you.  Thank you so much for your help. But now the question is that I 
> can only do it by full k-mesh which means I do it in P1 point group, no 
> symmetry, all k-point become inequivalent, and all lm-components need to 
> be calculated. This approach works very slow.
>         Thus, I wonder whether can do the calculation in some point 
> group and reduce the k-mesh by symmetry. I know some trick can do it, 
> for example finding out which L, M values are allowed by this symmetry 
> and put them in the in 2 files. But it does not work well. Would you 
> please explain it in detail? Your support and guidance will be highly 
> appreciated.
>  
>  
> Best Regards
>  
>  
> Shi Kong
>  
>  
>  
> 
> 
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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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