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<meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear all,<div class=""><br class=""></div><div class="">I’m trying to use the 2Doptimize package by running the hexagonal Mg example included in the file <a href="http://www.wien2k.at/reg_user/textbooks/2Doptimize.pdf" class="">http://www.wien2k.at/reg_user/textbooks/2Doptimize.pdf</a></div><div class=""><br class=""></div><div class="">I copied the .struct file, initiated with the same conditions as described in the PDF and accepted all the default values when running set2D_lapw.</div><div class="">After that, I ran 2Doptimize.job without changing anything (only included the -p flag to run in parallel mode) and it finished without errors.</div><div class=""><br class=""></div><div class="">Then, I ran ana2D_lapw and after 8 iterations I get the following output (the other iterations are printed in a similar manner):</div><div class=""><br class=""></div><div class=""><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Iteration 8</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> WSSR : 7.32906e-10 delta(WSSR)/WSSR : -4.2386e-10</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> delta(WSSR) : -3.10649e-19 limit for stopping : 1e-05</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> lambda<span class="Apple-tab-span" style="white-space:pre"> </span> : 1.88618e-05</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">resultant parameter values</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">a1 = -800.94</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">a2 = -0.486444</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">a3 = 0.149651</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">After 8 iterations the fit converged.</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">final sum of squares of residuals : 7.32906e-10</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">rel. change during last iteration : -4.2386e-10</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">degrees of freedom (FIT_NDF) : 2</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">rms of residuals (FIT_STDFIT) = sqrt(WSSR/ndf) : 1.9143e-05</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">variance of residuals (reduced chisquare) = WSSR/ndf : 3.66453e-10</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">Final set of parameters Asymptotic Standard Error</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">======================= ==========================</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">a1 = -800.94 +/- 0.005678 (0.0007089%)</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">a2 = -0.486444 +/- 0.007002 (1.439%)</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">a3 = 0.149651 +/- 0.002155 (1.44%)</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">correlation matrix of the fit parameters:</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> a1 a2 a3 </span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">a1 1.000 </span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">a2 -1.000 1.000 </span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">a3 0.999 -1.000 1.000 </span></div></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-family: Helvetica; font-size: 12px;" class=""><br class=""></span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-family: Helvetica; font-size: 12px;" class=""><br class=""></span></div><div style="margin: 0px; line-height: normal;" class="">but the terminal freezes at this point.</div><div style="margin: 0px; line-height: normal;" class=""><br class=""></div><div style="margin: 0px; line-height: normal;" class="">I re-ran everything all over again and it always freezes in the same place.</div><div style="margin: 0px; line-height: normal;" class=""><br class=""></div><div style="margin: 0px; line-height: normal;" class="">Can anyone help me solve this problem?</div><div style="margin: 0px; line-height: normal;" class="">Thank you very much.</div><div style="margin: 0px; line-height: normal;" class=""><br class=""></div><div style="margin: 0px; line-height: normal;" class="">Best regards,</div><div style="margin: 0px; line-height: normal;" class="">Marcelo</div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-family: Helvetica; font-size: 12px;" class=""><br class=""></span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-family: Helvetica; font-size: 12px;" class=""><br class=""></span></div></body></html>