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