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Dear Dr. Kamlesh,</div>
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I am using WIEN2k_19.1. I am running perovskite material of space group 225(Fm-3m) with 10000 k-point and cutoff energy -7.0 Ry. I used RMT reduction 5% but I am getting the following error during running scf calculations.</span><br>
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The space group of simple perovskite structure is #221(Pm-3m). <span style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;">As Dr. Abo pointed, wrong space group setting may induce QTL-B error. Uploading your case.struct
here may help to solve your problem.</span></div>
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Best Regards,</div>
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<br>
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Izumi Hase</div>
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AIST, Japan</div>
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<p style="margin-top:0px; margin-bottom:0px">$B9qN)8&5f3+H/K!?M!!;:6H5;=QAm9g8&5f=j(B</p>
<p style="margin-top:0px; margin-bottom:0px">$BEE;R8w4pAC5;=Q8&5fItLg!!D6EAF3%(%l%/%H%m%K%/%9%0%k!<%W(B</p>
<p style="margin-top:0px; margin-bottom:0px">$B<gG$8&5f0w!!!!!!D9C+!!@t(B</p>
<p style="margin-top:0px; margin-bottom:0px">tel: 029-861-5147 fax: 029-861-5569</p>
<p style="margin-top:0px; margin-bottom:0px">e-mail: i.hase@aist.go.jp</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>$B:9=P?M(B:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> $B$,(B Peeyush Kumar Kamlesh <peeyush.physik.rku@gmail.com> $B$NBeM}$GAw?.(B<br>
<b>$BAw?.F|;~(B:</b> 2022$BG/(B6$B7n(B29$BF|(B 14:46<br>
<b>$B08@h(B:</b> wien-request@zeus.theochem.tuwien.ac.at <wien-request@zeus.theochem.tuwien.ac.at>; wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at><br>
<b>$B7oL>(B:</b> [Wien] L2main - QTL-B Error</font>
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<div>
<div dir="ltr">Dear Users,
<div>Greetings!<br>
<div>I am using WIEN2k_19.1. I am running perovskite material of space group 225(Fm-3m) with 10000 k-point and cutoff energy -7.0 Ry. I used RMT reduction 5% but I am getting the following error during running scf calculations.<br>
<div>__________________________________</div>
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<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">hup: Command not found.</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">LAPW0 END</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">LAPW1 END</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">LAPW1 END</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">LAPW1 END</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">LAPW1 END</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">LAPW2 - FERMI; weights written</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">LAPW2 END</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">LAPW2 END</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">LAPW2 END</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">LAPW2 END</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">SUMPARA END</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">CORE END</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">MIXER END</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">ec cc and fc_conv 0 0 1</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">in cycle 2 ETEST: 0 CTEST: 0</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">hup: Command not found.</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">LAPW0 END</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">LAPW1 END</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">LAPW1 END</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">LAPW1 END</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">LAPW1 END</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">LAPW2 - FERMI; weights written</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">LAPW2 END</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">LAPW2 END</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">LAPW2 END</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">LAPW2 END</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">SUMPARA END</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">CORE END</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">MIXER END</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">ec cc and fc_conv 0 0 1</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">in cycle 3 ETEST: 0 CTEST: 0</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">hup: Command not found.</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">LAPW0 END</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">LAPW1 END</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">LAPW1 END</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">LAPW1 END</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">LAPW1 END</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">LAPW2 - FERMI; weights written</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">L2main - QTL-B Error</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">L2main - QTL-B Error</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">L2main - QTL-B Error</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">L2main - QTL-B Error</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">cp: cannot stat '.in.tmp': No such file or directory</span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 0.0001pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN"> </span></p>
<p class="x_gmail-PreformattedText" style="margin:0in 0in 14.15pt; font-size:10pt; font-family:"Liberation Mono"">
<span lang="EN-IN">> stop error</span></p>
<p class="x_MsoNormal" style="margin:0in 0in 0.0001pt; font-size:12pt; font-family:"Liberation Serif","serif"">
<span lang="EN-IN"> ______________</span></p>
<p class="x_MsoNormal" style="margin:0in 0in 0.0001pt; font-size:12pt; font-family:"Liberation Serif","serif"">
<span lang="EN-IN">Kindly help!</span></p>
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