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<p>Hi,</p>
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<p>to my knowledge there should not be any single precision numbers in 3ddens - but I will check more thorougly (the difference is suspiciously tiny).
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<p>Can you still send me the specific case? Since you said it is special, I have another idea I would like to check.</p>
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<p>Cheers,</p>
<p>Thomas<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>Von:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> im Auftrag von Laurence Marks <L-marks@northwestern.edu><br>
<b>Gesendet:</b> Mittwoch, 27. Februar 2019 17:36<br>
<b>An:</b> A Mailing list for WIEN2k users<br>
<b>Betreff:</b> [Wien] Error (bug?) in 3ddens</font>
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<span style="color:rgb(34,34,34)">One of my students encountered an error which looks to me like a bug in 3ddens:</span></div>
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<span style="color:rgb(34,34,34)">Reduction failed at atom: 3</span><br style="color:rgb(34,34,34)">
<span style="color:rgb(34,34,34)"> Length of reduced vector larger than rmt! 2.36000012351689 ></span><br style="color:rgb(34,34,34)">
<span style="color:rgb(34,34,34)"> 2.36000000000000 </span><br style="color:rgb(34,34,34)">
<span style="color:rgb(34,34,34)">Error in Reduc</span> <br clear="all">
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I suspect that some variables are single precision in one case, double precision in another; this is about the size of the difference. Of course this is probably a special case....</div>
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Directory available if needed.</div>
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<div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br>
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<div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D:
</span><a href="http://MURI4D.numis.northwestern.edu" target="_blank" style="font-size:12.8px">MURI4D.numis.northwestern.edu</a>
<div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" target="_blank" style="font-size:12.8px">www.cfw.org/100-percent</a></div>
<div>Co-Editor, Acta Cryst A</div>
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