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<p style="margin-top:0; margin-bottom:0">Thank you Gavin,</p>
<p style="margin-top:0; margin-bottom:0">I thought that to increase the energy axis you needed to increase emax in case.in1.
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<p style="margin-top:0; margin-bottom:0">When opening DOS you get; <br>
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<p style="margin-top:0; margin-bottom:0">------------<br>
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<p style="margin-top:0; margin-bottom:0"><b>Optional steps:</b><br>
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<div>Edit case.in1 and specify a larger E-max (bottom of file) <br>
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<p style="margin-top:0; margin-bottom:0">Now I see that there is a emax in case.int and in this simple case it worked</p>
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<p style="margin-top:0; margin-bottom:0">Now I have to check why I am getting a different bandgap in Ta2O5</p>
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<p style="margin-top:0; margin-bottom:0">Pablo<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>De:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Gavin Abo <gsabo@crimson.ua.edu><br>
<b>Enviado:</b> martes, 4 de septiembre de 2018 10:01:17 p. m.<br>
<b>Para:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Asunto:</b> Re: [Wien] Bandgap for NaCl and Ta2O5</font>
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<p>Are you using ELPA? WIEN2k 18.2 usersguide on page 129 says:</p>
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<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>
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<p>Does it maybe need increased in case.int or does case.output* file(s) give any hints (like 'EMAX reduced' messages):<br>
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<p><a class="x_moz-txt-link-freetext OWAAutoLink" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07375.html" id="LPlnk112212" previewremoved="true">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07375.html</a></p>
<p><a class="x_moz-txt-link-freetext OWAAutoLink" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06538.html" id="LPlnk497675" previewremoved="true">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06538.html</a><br>
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<div class="x_moz-cite-prefix">On 9/4/2018 8:32 PM, delamora wrote:<br>
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<p style="margin-top:0; margin-bottom:0">Dear WIEN2k community<br>
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<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>
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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 style="margin-top:0; margin-bottom:0">Pablo de la Mora<br>
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<p style="margin-top:0; margin-bottom:0">Pablo de la Mora<br>
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