<p>1200 kpoints, and RKMAX 8 are probably both much too large in most cases. With reasonable values 1 iteration is maybe 15 minutes.</p>
<p>---------------------------<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi<br>
</p>
<div class="gmail_quote">On Feb 13, 2012 9:33 PM, "Ghosh SUDDHASATTWA" <<a href="mailto:ssghosh@igcar.gov.in">ssghosh@igcar.gov.in</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<u></u>
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<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">60 atoms/cell is a very large primitive cell/supercell. I
once tried with 58 atoms /cell with 1200 k-points and RMT=8.00. 1 SCF cycle
took almost over 3 hours on 72 processors. So I reduced my k-mesh and ran the
SCF (non-availability of processors !!!!). <u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">If you do the same, may be on 100 processors, then you can
expect 1 SCF cycle to take around 1-2 hours. <u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
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<p class="MsoNormal"><b><font face="Tahoma"><span style="font-size:10.0pt;font-family:Tahoma;font-weight:bold">From:</span></font></b><font face="Tahoma"><span style="font-size:10.0pt;font-family:Tahoma">
<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>
[mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>] <b><span style="font-weight:bold">On Behalf Of </span></b><u></u><u></u>Chee-Keong<u></u>
<u></u>Tan<u></u><u></u><br>
<b><span style="font-weight:bold">Sent:</span></b> Monday, February 13, 2012
8:28 PM<br>
<b><span style="font-weight:bold">To:</span></b>
<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a><br>
<b><span style="font-weight:bold">Subject:</span></b> [<u></u>Wien<u></u>]
Time taken to run a 60 atom/cell program</span></font><font size="3" face="Times New Roman"><span style="font-size:12.0pt;font-family:"Times New Roman""><u></u><u></u></span></font></p>
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<p class="MsoNormal"><font face="Calibri"><span style="font-size:11.0pt"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font face="Calibri"><span style="font-size:11.0pt">Dear
all,<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Calibri"><span style="font-size:11.0pt"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font face="Calibri"><span style="font-size:11.0pt">I
am new to this Wien2k program. So would you please answer me? Will it take only
hours or 1-2 days to run? <u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Calibri"><span style="font-size:11.0pt"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font face="Calibri"><span style="font-size:11.0pt">I
know the question might be too trivial, but hopefully those who have
experiences can help me out.<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Calibri"><span style="font-size:11.0pt"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font face="Calibri"><span style="font-size:11.0pt">Thanks,<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Calibri"><span style="font-size:11.0pt">chee
<u></u><u></u></span></font></p>
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