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<DIV><SPAN class=414335610-01092003><FONT face=굴림 color=#0000ff size=2>I think
the "NaN" problem is most likely due to the local orbitals in the spin-orbit
calculations. Turn off the local-orbital calculations.</FONT></SPAN></DIV>
<DIV><SPAN class=414335610-01092003><FONT face=굴림 color=#0000ff
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=414335610-01092003><FONT face=굴림 color=#0000ff size=2>Joo Yull
Rhee</FONT></SPAN></DIV>
<BLOCKQUOTE>
<DIV class=OutlookMessageHeader dir=ltr align=left><FONT face=Tahoma
size=2>-----Original Message-----<BR><B>From:</B>
wien-admin@zeus.theochem.tuwien.ac.at
[mailto:wien-admin@zeus.theochem.tuwien.ac.at]<B>On Behalf Of </B>Chukwuemeka
Okoye<BR><B>Sent:</B> Monday, September 01, 2003 6:56 PM<BR><B>To:</B>
wien@zeus.theochem.tuwien.ac.at<BR><B>Subject:</B> Re: [Wien] NAN in
outmat<BR><BR></FONT></DIV>
<DIV>Dear Torsten,</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>Thank you for your response. I am using P4, Intel. I have tried to
recompile optic with option -O0 as you suggested but I still have the problem
of NAN in outmat.</DIV>
<DIV>What is worrisome is that it gives results for one compound and NAN for
another .</DIV>
<DIV> </DIV>
<DIV>Your help will be appreciated.</DIV>
<DIV> </DIV>
<DIV>Emeka</DIV><BR><BR>
<P>Chukwuemeka M. I. Okoye,</P>
<P>Department of Physics and Astronomy,</P>
<P>University of Nigeria,Nsukka,</P>
<P>Enugu State,NIGERIA</P>
<P>234-042-771611</P>
<P>
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