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<DIV><SPAN class=201371109-04092003><FONT face=Arial color=#0000ff size=2>If the
number of inequivalent atoms changed due to nn or sgroup, you can generate a new
case.inst-file by giving the command</FONT></SPAN></DIV>
<DIV><SPAN class=201371109-04092003><FONT face=Arial color=#0000ff
size=2>'instgen'</FONT></SPAN></DIV>
<DIV><SPAN class=201371109-04092003><FONT face=Arial color=#0000ff size=2>on the
command line (and agree to replace the old file, in case it
exists).</FONT></SPAN></DIV>
<DIV><SPAN class=201371109-04092003><FONT face=Arial color=#0000ff size=2>I
*think* that equivalently, this is done by clicking 'save structure - save file
and clean up' in the structgen of w2web ??</FONT></SPAN></DIV>
<DIV><SPAN class=201371109-04092003><FONT face=Arial color=#0000ff size=2>You
must do that before running lstart.</FONT></SPAN></DIV>
<DIV><SPAN class=201371109-04092003><FONT face=Arial color=#0000ff
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=201371109-04092003><FONT face=Arial color=#0000ff
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=201371109-04092003><FONT face=Arial color=#0000ff size=2>I'm
just guessing as to what your problem is, as you provide only minimal
information ...</FONT></SPAN></DIV>
<DIV><SPAN class=201371109-04092003><FONT face=Arial color=#0000ff
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=201371109-04092003><FONT face=Arial color=#0000ff
size=2>Kevin.</FONT></SPAN></DIV>
<DIV><SPAN class=201371109-04092003><FONT face=Arial color=#0000ff
size=2></FONT></SPAN> </DIV>
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<DIV></DIV>
<DIV class=OutlookMessageHeader lang=nl dir=ltr align=left><FONT face=Tahoma
size=2>-----Oorspronkelijk bericht-----<BR><B>Van:</B> cygeng77@yahoo.com.cn
[mailto:cygeng77@yahoo.com.cn] <BR><B>Verzonden:</B> donderdag 4 september
2003 4:12<BR><B>Aan:</B> wien@zeus.theochem.tuwien.ac.at<BR><B>Onderwerp:</B>
[Wien] about file.inst<BR><BR></FONT></DIV>
<DIV>Dear all:</DIV>
<DIV> In my file.inst the
number of inequivalent atom is only get up to 21, I wonder how to
largen it? </DIV>
<DIV>regards </DIV>
<P><BR>
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