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<p>Are you using ELPA? WIEN2k 18.2 usersguide on page 129 says:</p>
<p><br>
</p>
<p>"Note: When using ELPA for MPI-parallel computations EMAX does
NOT determine the largest eigenvalue and is ignored. To increase
the number of computed eigenvalues in that case you have to
increase nband."</p>
<p><br>
</p>
<p>Does it maybe need increased in case.int or does case.output*
file(s) give any hints (like 'EMAX reduced' messages):<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><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><br>
</p>
<br>
<div class="moz-cite-prefix">On 9/4/2018 8:32 PM, delamora wrote:<br>
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<blockquote type="cite"
cite="mid:SN6PR06MB460586125807873BA27DFD75CB020@SN6PR06MB4605.namprd06.prod.outlook.com">
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<p style="margin-top:0; margin-bottom:0">Dear WIEN2k community<br>
</p>
<p style="margin-top:0; margin-bottom:0">I calculated NaCl and
tried to do DOS, and the plot had a maximum in the Energy axis
of 7eV, so I incremented the values of emax and nband;</p>
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<div>K-VECTORS FROM UNIT:4 -9.0 20.5 35 emin / de
(emax=Ef+de) / nband<br>
<br>
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but I did not get a larger value fir the energy axis
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<p style="margin-top:0; margin-bottom:0">Last year I calculated
the bandgap using mBJ for Ta2O5 and I got a value of 3.6eV,
which seems correct</p>
<p style="margin-top:0; margin-bottom:0">Now, with the WIEN2k
18.1 I got a gap of 1.4eV, I am using mBJ option 0 and with SO</p>
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<p style="margin-top:0; margin-bottom:0">Yours</p>
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</p>
<p style="margin-top:0; margin-bottom:0">Pablo de la Mora<br>
</p>
<p style="margin-top:0; margin-bottom:0"><br>
</p>
<p style="margin-top:0; margin-bottom:0">Pablo de la Mora<br>
</p>
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</blockquote>
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