[Wien] A possible bug in abclm.f (of LAPWSO)

Guo-ping Zhang gpzhang at femto.indstate.edu
Wed Dec 14 16:19:35 CET 2011


Dear Peter,

I noticed a possible error in abclm.f. The old 
wien is correct, but the 
new one is not. See below. The rotation matrix should be applied only 
after G vectors multiplied by unit vectors b1,b2,b3. I compared this with 
hamilt.F where my code can reproduce your results with accuracy up to 
10^-13.

         BK(1)=BKX(I)
         BK(2)=BKY(I)
         BK(3)=BKZ(I)
 	CALL ROTATE (BK,ROTIJ(1,1,indj),BKROT)
         BK(1)=BKROT(1)*BR1(1,1)+BKROT(2)*BR1(1,2)+BKROT(3)*BR1(1,3)
         BK(2)=BKROT(1)*BR1(2,1)+BKROT(2)*BR1(2,2)+BKROT(3)*BR1(2,3)
         BK(3)=BKROT(1)*BR1(3,1)+BKROT(2)*BR1(3,2)+BKROT(3)*BR1(3,3)
         CALL ROTATE (BK,ROTLOC(1,1,JA),BKRLOC)
         CALL YLM(BKRLOC,LABC,YL)

Thanks a lot!

Guoping


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