<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">line 153-155 in nn.f is (19.1)</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"> iix=5<br> iiy=5<br> iiz=5<br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Change these to something larger (e.g. 10), or use similar to the lines below</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"> iix=max(1,nint(dstmax/a(1)))+1<br> iiy=max(1,nint(dstmax/a(2)))+1<br> iiz=max(1,nint(dstmax/a(3)))+1<br> iix=min(nint(dfac+1),nint(dstmax/a(1)))+1<br> iiy=min(nint(dfac+1),nint(dstmax/a(2)))+1<br> iiz=min(nint(dfac+1),nint(dstmax/a(3)))+1<br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Nov 11, 2020 at 3:04 PM Parker, David S. <<a href="mailto:parkerds@ornl.gov">parkerds@ornl.gov</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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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="gmail-m_2128931418576239145p1"><span class="gmail-m_2128931418576239145s1">[dp3@or-slurm-login03 CuInCr4S8_FI3]$ x nn</span><u></u><u></u></p>
<p class="gmail-m_2128931418576239145p1"><span class="gmail-m_2128931418576239145apple-converted-space"> </span><span class="gmail-m_2128931418576239145s1">specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about</span><u></u><u></u></p>
<p class="gmail-m_2128931418576239145p1"><span class="gmail-m_2128931418576239145apple-converted-space"> </span><span class="gmail-m_2128931418576239145s1">1.d-5, 20)]</span><u></u><u></u></p>
<p class="gmail-m_2128931418576239145p1"><span class="gmail-m_2128931418576239145s1"><b>6 1.d-5 40</b></span><b><u></u><u></u></b></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Still yield a maximum output distance of 7.63 A; the actual nn distance is 2.38 A.<u></u><u></u></p>
<p class="MsoNormal">I think the problem may be related to an OS/library update done recently.<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal"><span style="font-size:12pt">David Parker<u></u><u></u></span></p>
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<p class="MsoNormal"><b><span style="font-size:12pt;color:black">From: </span></b><span style="font-size:12pt;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 Laurence Marks <<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a>><br>
<b>Reply-To: </b>A users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
<b>Date: </b>Wednesday, November 11, 2020 at 3:59 PM<br>
<b>To: </b>A users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
<b>Subject: </b>Re: [Wien] [EXTERNAL] Re: nn distance limit<u></u><u></u></span></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-bottom:12pt">Dstmax can also be set in the command line (3rd number), e.g. 10 2e-5 40<u></u><u></u></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" target="_blank">www.numis.northwestern.edu</a><u></u><u></u></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" target="_blank">fabien.tran@tuwien.ac.at</a>> wrote:<u></u><u></u></p>
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<p style="background:white"><span style="font-size:12pt;color:black">In nn.f there is twice<u></u><u></u></span></p>
<p style="background:white"><span style="font-size:12pt;color:black">dstmax=max(20.d0, ...<u></u><u></u></span></p>
<p style="background:white"><span style="font-size:12pt;color:black">Replacing 20.d0 by something larger should help.<u></u><u></u></span></p>
<p style="background:white"><span style="font-size:12pt;color:black"><u></u> <u></u></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:12pt;color:black">
<u></u><u></u></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12pt;color:black"> <u></u><u></u></span></p>
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<p class="MsoNormal" style="background:white">
<span style="font-size:12pt;color:black">Does anyone know how to extend the distance limit that nn<u></u><u></u></span></p>
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<span style="font-size:12pt;color:black">Causes atomic distances to be written to case.outputnn? Above<u></u><u></u></span></p>
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<span style="font-size:12pt;color:black">A certain value (about 3.5) input at the prompt following ‘x nn’,<u></u><u></u></span></p>
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<span style="font-size:12pt;color:black">The case.outputnn file does not continue to increase the maximum<u></u><u></u></span></p>
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<span style="font-size:12pt;color:black">Distance. I am using the WIEN2K_19 version. Presumably there is a<u></u><u></u></span></p>
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<span style="font-size:12pt;color:black">Parameter somewhere in the software that can be changed.<u></u><u></u></span></p>
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<span style="font-size:12pt;color:black"> <u></u><u></u></span></p>
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<span style="font-size:12pt;color:black">Thanks, <u></u><u></u></span></p>
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<span style="font-size:12pt;color:black">David Parker<u></u><u></u></span></p>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" target="_blank">www.numis.northwestern.edu/MURI</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>