<html>
<head>
<meta http-equiv="content-type" content="text/html; charset=ISO-8859-1">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<font face="Times New Roman">Dear Dr. Blaha and developers,<br>
<br>
</font>Fixes to angle.f in SRC_qtl was reported:<br>
<font face="Times New Roman"><br>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-June/017085.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-June/017085.html</a><br>
<br>
It suggested changes to the if statements.<br>
<b><br>
IF (ABS(ALPHA(3)-PI/2.d0).GT.1.D-4) THEN</b><br>
<br>
to<br>
<br>
<b>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</b><br>
<br>
and<br>
<br>
<b>ELSE IF (ABS(ALPHA(2)-PI/2.d0).GT.1.D-4) THEN</b><br>
<br>
to<br>
<br>
<b>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</b><br>
<br>
The angle.f in SRC_lapwdm is almost the same. Should these fixes
be applied to it too?<br>
<br>
Can you confirm that the absolute values such as on
"ABS(ALPHA(3)-PI/2.d0).GT.1.D-4" are correct? </font><font
face="Times New Roman">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.<br>
<br>
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 </font><font face="Times New Roman">set of crystal
geometry equations in angle.f for your crystal structure instead
of:</font><br>
<font face="Times New Roman"><br>
IF (ABS(ALPHA(3)-PI/2.d0).GT.1.D-4) THEN<br>
XA=XMS(1)*AA*SIN(ALPHA(3))<br>
XB=XMS(1)*AA*COS(ALPHA(3))+BB*XMS(2)<br>
XC=CC*XMS(3)<br>
<br>
Kind Regards,<br>
<br>
Gavin Abo<br>
</font>
</body>
</html>