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<p>Greetings</p>
<p><br>
</p>
<p>I am trying to run qtl in order to calculate the partial charge densities for the telnes3 program. The following fails, generating the error in the subject line:</p>
<p><br>
<span style="font-family: "Courier New", monospace;"></span></p>
<span style="font-family: "Courier New", monospace;"></span>
<p><span style="font-family: "Courier New", monospace;"> run_lapw -p</span><br>
<span style="font-family: "Courier New", monospace;"></span></p>
<span style="font-family: "Courier New", monospace;"></span>
<p><span style="font-family: "Courier New", monospace;"> x qtl -p -telnes</span><br>
</p>
<p><br>
</p>
<p>Meanwhile, the following works:</p>
<p><br>
</p>
<p><span style="font-family: "Courier New", monospace;"> run_lapw -p</span></p>
<span style="font-family: "Courier New", monospace;"></span>
<p><span style="font-family: "Courier New", monospace;"> x lapw2 -p -qtl</span></p>
<p><br>
</p>
<p>However, lapw2 does not generate the terms necessary for telnes3, which subsequently fails with error message "isplit needs to be 99".</p>
<p>From reading this thread:</p>
<p><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05792.html" class="OWAAutoLink" id="LPlnk477036" previewremoved="true">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05792.html</a></p>
<p><span class="OWAAutoLink"><br>
</span></p>
<p><span class="OWAAutoLink">... I understand that it may be related to $SCRATCH. When I look inside lapw1.def and lapw2.def, I find:</span></p>
<p><span class="OWAAutoLink"><br>
</span></p>
<p><span class="OWAAutoLink"><span><span style="font-family: "Courier New", monospace;">
</span><span style="font-family: "Courier New", monospace;">10,'/scratch/chrsop/case.vector', 'unknown','unformatted',9000</span></span><br>
</span></p>
<p><span class="OWAAutoLink"><br>
</span></p>
<p><span class="OWAAutoLink">... while qtl.def contains the following:</span></p>
<p><span class="OWAAutoLink"><br>
</span></p>
<p><span class="OWAAutoLink"></p>
<div><span style="font-family: "Courier New", monospace;"> 9,'/scratch/chrsop/case.vector', 'unknown','unformatted',9000</span><br>
<span style="font-family: "Courier New", monospace;"> </span><span style="font-family: "Courier New", monospace;">10,'/scratch/chrsop/case.vectordn', 'unknown','unformatted',9000</span></div>
</span>
<p></p>
<p><br>
</p>
<p>Note that lapw1 and lapw2 run smoothly. Presumably, qtl goes looking for case.vectordn, which is not generated during run_lapw. I tried deleting the offending line in qtl.def and running:</p>
<p><br>
</p>
<p><span style="font-family: "Courier New", monospace;"> x lapw1 -p</span></p>
<p><span style="font-family: "Courier New", monospace;"> x qtl -p -telnes</span><br>
</p>
<p><br>
</p>
<p>... but this failed for the same reason as before, and when the job finished, qtl.def once again had line 10 as shown above. My case.inq file looks like:</p>
<p><br>
</p>
<p></p>
<div><span style="font-family: "Courier New", monospace;"> </span><span style="font-family: "Courier New", monospace;"><span style="font-family: "Courier New", monospace;">0
</span>8.73846153846153846153</span><br>
<span style="font-family: "Courier New", monospace;"> 1</span><br>
<span style="font-family: "Courier New", monospace;"> 1 99 1 0</span><br>
<span style="font-family: "Courier New", monospace;"> 4 0 1 2 3</span></div>
<br>
<p></p>
<p>Any help in solving this matter would be greatly appreciated.<br>
</p>
<p><br>
</p>
<p>Best regards</p>
<p>Christian<br>
</p>
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