Dear Dr. Blaha and developers, Fixes to angle.f in SRC_qtl was reported:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-June/017085.html It suggested changes to the if statements. * IF (ABS(ALPHA(3)-PI/2.d0).GT.1.D-4) THEN* to *IF ((ABS(ALPHA(3)-PI/2.d0).GT.1.D-4).and.(ABS(ALPHA(2)-PI/2.d0).LT.1.D-4).and.(ABS(ALPHA(1)-PI/2.d0).LT.1.D-4)) THEN* and *ELSE IF (ABS(ALPHA(2)-PI/2.d0).GT.1.D-4) THEN* to *ELSE IF ((ABS(ALPHA(2)-PI/2.d0).GT.1.D-4).and.(ABS(ALPHA(1)-PI/2.d0).LT.1.D-4).and.(ABS(ALPHA(2)-PI/2.d0).LT.1.D-4)) THEN* The angle.f in SRC_lapwdm is almost the same. Should these fixes be applied to it too? Can you confirm that the absolute values such as on "ABS(ALPHA(3)-PI/2.d0).GT.1.D-4" are correct? It may be correct, but it looks suspicious to me. The left side argument will always be positive because of the absolute value. Therefore, the if statements may never have a different result (true or false) unless the left argument is almost zero. P.S., Kateryna, your ORBxxx and SPIxxx results might change if a fix is needed. However, that is only if the code needs to select a different set of crystal geometry equations in angle.f for your crystal structure instead of: IF (ABS(ALPHA(3)-PI/2.d0).GT.1.D-4) THEN XA=XMS(1)*AA*SIN(ALPHA(3)) XB=XMS(1)*AA*COS(ALPHA(3))+BB*XMS(2) XC=CC*XMS(3) Kind Regards, Gavin Abo -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120701/1407fe4b/attachment.htm>