<div dir="auto">Dstmax can also be set in the command line (3rd number), e.g. 10 2e-5 40<br><br><div data-smartmail="gmail_signature">---<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></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Nov 11, 2020, 14:46 Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at">fabien.tran@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">




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<p>In nn.f there is twice<br>
</p>
<p>dstmax=max(20.d0​​, ...<br>
</p>
<p>Replacing 20.d0 by something larger should help.<br>
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<div id="m_4543190906926301439divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Parker, David S. <<a href="mailto:parkerds@ornl.gov" target="_blank" rel="noreferrer">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</font>
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<p class="MsoNormal">Does anyone know how to extend the distance limit that nn</p>
<p class="MsoNormal">Causes atomic distances to be written to case.outputnn? Above</p>
<p class="MsoNormal">A certain value (about 3.5) input at the prompt following ‘x nn’,</p>
<p class="MsoNormal">The case.outputnn file does not continue to increase the maximum</p>
<p class="MsoNormal">Distance. I am using the WIEN2K_19 version. Presumably there is a</p>
<p class="MsoNormal">Parameter somewhere in the software that can be changed.</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">Thanks, </p>
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<p class="MsoNormal"><span style="font-size:12.0pt">David Parker</span></p>
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