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<p class="MsoNormal">Dear Community, <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Version 23.2<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">My calculations run fine when I do init_lapw -prec 1 -hdlo and make no changes in the case.in1 file.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I would like to add multiple LOs at much higher energies (HELOs) for a better description of unoccupied states, hence as per the guidebook pg 151 last paragraph, I add them in the case.in1 as shown at the end of the email.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">After this, I do run_lapw -ec 0.0001 -cc 0.001 -p<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">But the code crashes and shows the following error. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span lang="IN">STOP LAPW0 END<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN">--------------------------------------------------------------------------<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN">MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN">with errorcode 0.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="IN">NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN">You may or may not see output from other processes, depending on<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN">exactly when Open MPI kills them.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN"><o:p> </o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">My question is <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<ol style="margin-top:0in" start="1" type="1">
<li class="MsoListParagraph" style="margin-left:0in;mso-list:l0 level1 lfo1">Is there something else I need to adjust after I add them in the case.in1 file? (I have included the original and modified case.in1) ? Please note, the calculations runs fine in parallel
mode if I don’t do any changes in case.in1 file. <br>
<br>
<o:p></o:p></li><li class="MsoListParagraph" style="margin-left:0in;mso-list:l0 level1 lfo1">I am unable to figure out how to proceed and have been stuck at the same place for a long time. Requesting your attention please.
<o:p></o:p></li></ol>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">My original case.in1 file is <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span lang="IN">WFFIL EF=-.43330239753334999845 Old -.10000 -0.5999535963 (WFFIL, WFPRI, ENFIL, SUPWF)
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN"> 6.50 10 6 ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN"> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN">2 0.30 0.0000 CONT 1<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN">2 -4.00 0.0001 STOP 1<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN">0 0.30 0.0000 CONT 1<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN">0 -1.15 0.0010 CONT 1<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN">1 0.30 0.0000 CONT 1<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN">1 0.30 0.0000 CONT 2<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN">K-VECTORS FROM UNIT:4 -9.0 1.5 20 emin / de (emax=Ef+de) / nband<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="IN">And the modified one is as below. <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="IN">WFFIL EF=-.43330239753334999845 Old -.10000 -0.5999535963 (WFFIL, WFPRI, ENFIL, SUPWF)
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN"> 6.50 10 6 ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN"> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN">2 0.30 0.0000 CONT 1<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN">2 -4.00 0.0001 STOP 1<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN">0 0.30 0.0000 CONT 1<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN">0 -1.15 0.0010 CONT 1<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN">1 0.30 0.0000 CONT 1<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN">1 0.30 0.0000 CONT 2<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN">1 1.00 0.0000 CONT 1 <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN"> 1 2.00 0.0000 CONT 2<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN">K-VECTORS FROM UNIT:4 -9.0 1.5 20 emin / de (emax=Ef+de) / nband<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN"><o:p> </o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Requesting your help. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span style="mso-ligatures:none;mso-fareast-language:EN-IN">With warm regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ligatures:none;mso-fareast-language:EN-IN">Pranjal<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:1.0pt;font-family:"Calibri Light",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN"><o:p> </o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<br>
<br>
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