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<p>If you can provide additional information, maybe someone can be
of further assistance.</p>
<p><br>
</p>
<p>For example ...</p>
<p><br>
</p>
<p>Is this happening with WIEN2k 19.2, as one of the items in the
"Nettiquette" list for the mailing list at [1] is "I am running
wien version xxx"?<br>
</p>
<p><br>
</p>
<p>[1] <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/mailing_list/">http://susi.theochem.tuwien.ac.at/reg_user/mailing_list/</a><br>
</p>
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</p>
<p>Did you adjust case.int like in the post:</p>
<p><br>
</p>
<p><a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-November/011716.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-November/011716.html</a><br>
</p>
<p><br>
</p>
<p>Did you rerun lapw1 like in the post:<br>
</p>
<p><br>
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<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07375.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07375.html</a></p>
<p><br>
</p>
<p>Have you investigated if NUME needs increased like in the posts:<br>
</p>
<p><br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06538.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06538.html</a></p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13006.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13006.html</a></p>
<p><a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-October/011543.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-October/011543.html</a><br>
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<div class="moz-cite-prefix">On 11/4/2020 4:55 PM, delamora wrote:<br>
</div>
<blockquote type="cite"
cite="mid:SN6PR06MB5311A3A36D90696EDE744A27CBEF0@SN6PR06MB5311.namprd06.prod.outlook.com">
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<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Dear WIEN2k community,</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
I am doing Al2O3 and the DOS stops at 7eV, in the gap<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
In Al2O3.in1 I increased emax to 20.5 with no improvement</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
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<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
K-VECTORS FROM UNIT:4 -9.0 20.5 74 emin / de
(emax=Ef+de) / nband</div>
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font-size:12pt; color:rgb(0,0,0)">
<br>
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<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
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Pablo</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
--------------------<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Struct;</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Title
<div>R LATTICE,NONEQUIV.ATOMS: 2 167_R-3c
</div>
<div>MODE OF CALC=RELA unit=ang
</div>
<div> 8.256217 8.256217 22.287439 90.000000
90.000000120.000000
</div>
<div>ATOM -1: X=0.35100000 Y=0.35100000 Z=0.35100000</div>
ATOM -2: X=0.94199999 Y=0.55800000 Z=0.25000000</div>
</blockquote>
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