[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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