[Wien] integer elements in rotation operation

[Peter Blaha]

No, these are not necessarily vectors in an orthogonal system. We adapt
the coordinates to the specific case, eg. in hex lattices, hexagonal
coordinates (with 120 angle) are used.

This is determined by the ORTHO variable in latgen.


??? schrieb:
> Dear Wien2k user,
>      I have a very step-in question:
> In case.struct,I find every element of rotation operation is integer,
> which strongly indicates that the basis vectors are choosen as the 
> primary cell vectors,
> however, in the subroutine star subroutine /SRC_dstart/stern.f, there 
> are dot-product operation,
> like TK and K below:
> #---------------------------------------------------------------------
>             DO 2 J=1,3
>             TK=TK+TAU(J,I)*G(J)     
>             K=0
>             DO 3 L=1,3
>                K=IZ(J,L,I)*G(L)+K
>  3          CONTINUE
>             STG(J,I)=K
>  2       CONTINUE
>          TK=TK*TPI
>          TMP=DCMPLX(COS(TK),SIN(TK))
> #----------------------------------------------------------------------
> but actually the dot-production above is only applied for vectors with 
> coordinates
> in orthogonal system.So is the dot-product quality meaningful,or these 
> operations used here seem wrong ?
>  
> Any suggestion is greatly appreciated
>  
> Wenmei
>  
>  
> 
> ------------------------------------------------------------------------
> ???Hotmail?????,?? Windows Live Mail? ????! 
> <http://get.live.com/wl/all>
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       P.Blaha
--------------------------------------------------------------------------
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/
--------------------------------------------------------------------------