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<p class="MsoNormal">Thanks – I do that but it doesn’t change anything – i.e. the following inputs
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<p class="p1"><span class="s1">[dp3@or-slurm-login03 CuInCr4S8_FI3]$ x nn</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">1.d-5, 20)]</span><o:p></o:p></p>
<p class="p1"><span class="s1"><b>6 1.d-5 40</b></span><b><o:p></o:p></b></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Still yield a maximum output distance of 7.63 A; the actual nn distance is 2.38 A.<o:p></o:p></p>
<p class="MsoNormal">I think the problem may be related to an OS/library update done recently.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="font-size:12.0pt">David Parker<o:p></o:p></span></p>
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<p class="MsoNormal"><b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks <laurence.marks@gmail.com><br>
<b>Reply-To: </b>A users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Date: </b>Wednesday, November 11, 2020 at 3:59 PM<br>
<b>To: </b>A users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject: </b>Re: [Wien] [EXTERNAL] Re: nn distance limit<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt">Dstmax can also be set in the command line (3rd number), e.g. 10 2e-5 40<o:p></o:p></p>
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<p class="MsoNormal">---<br>
Prof Laurence Marks<br>
"Research is to see what everyone else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">On Wed, Nov 11, 2020, 14:46 Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at">fabien.tran@tuwien.ac.at</a>> wrote:<o:p></o:p></p>
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<p style="background:white"><span style="font-size:12.0pt;color:black">In nn.f there is twice<o:p></o:p></span></p>
<p style="background:white"><span style="font-size:12.0pt;color:black">dstmax=max(20.d0, ...<o:p></o:p></span></p>
<p style="background:white"><span style="font-size:12.0pt;color:black">Replacing 20.d0 by something larger should help.<o:p></o:p></span></p>
<p style="background:white"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><b><span style="color:black">From:</span></b><span style="color:black"> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Parker,
David S. <<a href="mailto:parkerds@ornl.gov" target="_blank">parkerds@ornl.gov</a>><br>
<b>Sent:</b> Wednesday, November 11, 2020 8:57 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] [EXTERNAL] Re: nn distance limit</span><span style="font-size:12.0pt;color:black">
<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black"> <o:p></o:p></span></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:white">
<span style="font-size:12.0pt;color:black">Does anyone know how to extend the distance limit that nn<o:p></o:p></span></p>
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<span style="font-size:12.0pt;color:black">Causes atomic distances to be written to case.outputnn? Above<o:p></o:p></span></p>
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<span style="font-size:12.0pt;color:black">A certain value (about 3.5) input at the prompt following ‘x nn’,<o:p></o:p></span></p>
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<span style="font-size:12.0pt;color:black">The case.outputnn file does not continue to increase the maximum<o:p></o:p></span></p>
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<span style="font-size:12.0pt;color:black">Distance. I am using the WIEN2K_19 version. Presumably there is a<o:p></o:p></span></p>
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<span style="font-size:12.0pt;color:black">Parameter somewhere in the software that can be changed.<o:p></o:p></span></p>
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<span style="font-size:12.0pt;color:black"> <o:p></o:p></span></p>
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<span style="font-size:12.0pt;color:black">Thanks, <o:p></o:p></span></p>
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<span style="font-size:12.0pt;color:black">David Parker<o:p></o:p></span></p>
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