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

[Peter Blaha]

Hi,

I checked my sources. This subroutine has not changed for several years and furthermore it
looks exactly as you showed in your mail, which I believe is correct.

Regards

Am 14.12.2011 16:19, schrieb Guo-ping Zhang:
> 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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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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