[Wien] Re Re: integer elements in rotation operation

[明文美]

Dear Prof. Blaha:    thanks for you kind reply.However, I probably think that you misunderstood you question.My questions can be expressed as foloowings:1) whether the basis vectors of the coordinate system on which the rotation operation act
   are unit cell or primary cell basis, which may be not orthogonal to each other.2) for two vectors whose coordinates are expressed in non-orthogonal basis, the dot-product operation   between them will not be directly implemented as the dot-product operation of two vectors whose coordintes   are expressed in orthogonal system. I think that at least one should first convert the coordinats of    non-orthogonal systm  to the corresponding coordinates in orthogonal system, then dot-product    operation will be carried out as usually.i.e (x1i+y1j+z1k).dot.(x2i+y2j+z2k)=x1*x2+y1*y2+z1*z2but thoroughly this conversion step is not found in stern.f so, what is goning on here about the basis vectors choosing techniques ? Any suggestion is greatly appreciated.Wenmei__________________________________________________________________________________________________________   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
>  
>  
> 
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-- 

                                       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/
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