<p>Please read the notes on doing a minimization on the Wien2k web page.</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 May 17, 2012 10:42 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">
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<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">Dear Wien2k users,
<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">I am trying to do a structure optimization of a supercell with 12 atoms with RMT=2.50. The test.inM is
<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">PORT 2.00 0.35 # PORT/NEWT; tolf, Initial Trust Radius<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">1.0 1.0 0.0 1.0 #Atom 1 Generated by pairhess<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">1.0 1.0 0.0 1.0 #Atom 2 Generated by pairhess<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">1.0 1.0 0.0 1.0 #Atom 3 Generated by pairhess<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">1.0 1.0 0.0 1.0 #Atom 4 Generated by pairhess<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">1.0 1.0 0.0 1.0 #Atom 5 Generated by pairhess<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">1.0 1.0 0.0 1.0 #Atom 6 Generated by pairhess<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">I use the command min –j ‘run_lapw –I –i 60 –fc 1.0 –p’<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">When I do grep –e:ENE *mini
<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">[sghosh@hn1 test]$ grep :ENE *mini<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:ENE : ********** TOTAL ENERGY IN Ry = -288687.38280985<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:ENE : ********** TOTAL ENERGY IN Ry = -288687.41040108<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:ENE : ********** TOTAL ENERGY IN Ry = -288687.41943015<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:ENE : ********** TOTAL ENERGY IN Ry = -288687.42006970<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:ENE : ********** TOTAL ENERGY IN Ry = -288687.42011457<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:ENE : ********** TOTAL ENERGY IN Ry = -288687.42012436<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:ENE : ********** TOTAL ENERGY IN Ry = -288687.42012600<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">[sghosh@hn1 test]$ grep -e:FGL001 *mini<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:FGL001: 1.ATOM -2.100400279 8.650799860 0.000000000 to<u></u><u></u></span></font></p>
<p class="MsoNormal"><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">tal</span></font><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"> forces<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:FGL001: 1.ATOM -3.539157150 -2.589578575 0.000000000 to<u></u><u></u></span></font></p>
<p class="MsoNormal"><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">tal</span></font><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"> forces<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:FGL001: 1.ATOM -2.975663287 -7.408831644 0.000000000 to<u></u><u></u></span></font></p>
<p class="MsoNormal"><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">tal</span></font><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"> forces<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:FGL001: 1.ATOM -2.989519694 -7.864759847 0.000000000 to<u></u><u></u></span></font></p>
<p class="MsoNormal"><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">tal</span></font><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"> forces<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:FGL001: 1.ATOM -2.789756501 -7.632878250 0.000000000 to<u></u><u></u></span></font></p>
<p class="MsoNormal"><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">tal</span></font><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"> forces<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:FGL001: 1.ATOM -2.884441945 -7.466220972 0.000000000 to<u></u><u></u></span></font></p>
<p class="MsoNormal"><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">tal</span></font><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"> forces<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:FGL001: 1.ATOM -2.867121437 -7.465560718 0.000000000 to<u></u><u></u></span></font></p>
<p class="MsoNormal"><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">tal</span></font><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"> forces<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">[sghosh@hn1 test]$
<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">When I do grep –e:FGL 002 *mini, I get
<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">[sghosh@hn1 test]$ grep -e:FGL002 *mini<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:FGL002: 2.ATOM 7.298862103 1.263431052 0.000000000 to<u></u><u></u></span></font></p>
<p class="MsoNormal"><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">tal</span></font><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"> forces<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:FGL002: 2.ATOM -0.719378435 -3.922689218 0.000000000 to<u></u><u></u></span></font></p>
<p class="MsoNormal"><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">tal</span></font><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"> forces<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:FGL002: 2.ATOM -1.617735454 -3.306867727 0.000000000 to<u></u><u></u></span></font></p>
<p class="MsoNormal"><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">tal</span></font><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"> forces<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:FGL002: 2.ATOM -0.443405007 -2.853702503 0.000000000 to<u></u><u></u></span></font></p>
<p class="MsoNormal"><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">tal</span></font><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"> forces<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:FGL002: 2.ATOM -1.278253496 -2.806126748 0.000000000 to<u></u><u></u></span></font></p>
<p class="MsoNormal"><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">tal</span></font><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"> forces<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:FGL002: 2.ATOM -1.547298721 -3.142649361 0.000000000 to<u></u><u></u></span></font></p>
<p class="MsoNormal"><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">tal</span></font><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"> forces<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:FGL002: 2.ATOM -1.563464529 -3.132732264 0.000000000 to<u></u><u></u></span></font></p>
<p class="MsoNormal"><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">tal</span></font><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"> forces<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">[sghosh@hn1 test]$<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">At the end, I get the following message
<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"> Summary of lapw2para:<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"> icn24 user=538.545 wallclock=37914.4<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"> icn25 user=559.584 wallclock=37303<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">3.805u 3.444s 1:29.85 8.0% 0+0k 0+0io 0pf+0w<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">> lcore (21:51:57) 0.064u 0.028s 0:00.23 34.7% 0+0k 0+0io 0pf+0w<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">> mixer (21:51:57) 0.189u 0.299s 0:00.52 90.3% 0+0k 0+0io 0pf+0w<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:ENERGY convergence: 0 0 .0000001500000000<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">:CHARGE convergence: 0 0.0000 .0002126<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">ec cc and fc_conv 1 1 1<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">> stop<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">> mini (21:51:58) 0.037u 0.011s 0:00.05 80.0% 0+0k 0+0io 0pf+0w<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial"> :WARNING: Step size reduced due to overlapping spheres -- check RMT<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" style="margin-left:.5in">
<u></u><font face="Wingdings"><span style="font-size:11.0pt;font-family:Wingdings"><span>Ø<font size="1" face="Times New Roman"><span style="font:7.0pt "Times New Roman"">
</span></font></span></span></font><u></u><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">stop error<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">Can anybody suggest what the problem is and how it can be sorted out?
<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">Thanks and regards
<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11.0pt;font-family:Arial">Suddhasattwa
<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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</blockquote></div>