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<p>Not sure if helps or not, but your steps look different than what
F. Tran wrote at:<br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18937.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18937.html</a></p>
<div class="moz-cite-prefix">On 2/27/2021 6:17 AM, pboulet wrote:<br>
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cite="mid:E5CE5F3E-CDA7-4D92-91E5-39FE87B71B35@univ-amu.fr">
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Dear all,
<div class=""><br class="">
</div>
<div class="">I am trying to perform an optic calculation with
hybrid (HSE) functional. The problem I face is that I
systematically end up with Im(eps)= 0. and Re(eps)=1.0
irrespective of the energy.<br class="">
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</div>
<div class="">The plasma frequencies w_p_xx and w_p_zz are both
Nan. </div>
<div class=""><br class="">
</div>
<div class="">I proceed this way:</div>
<div class="">1) Run a SCF calculations with 12x12x12 k-points
grid (1728 fbz k-points, 163 ibz k-points): </div>
<div class="">run_lapw -p -hf -newklist -mode1 -i 1 -NI</div>
<div class="">The run is exceeding the queue limit of 24h so I
proceed step by step (1step=13h on 288 cores)</div>
<div class="">2) Run the optic calculations sequence:</div>
<div class="">
<div class="">x lapw1 -p</div>
<div class="">x lapw2 -fermi -hf -p</div>
<div class="">x optic -hf -p</div>
<div class="">x joint -hf</div>
<div class="">x kram</div>
</div>
<div class=""><br class="webkit-block-placeholder">
</div>
<div class="">Is there anything wrong in the procedure?</div>
<div class=""><br class="">
</div>
<div class="">I can provide input/output files if necessary.</div>
<div class=""><br class="">
</div>
<div class="">Thank you for your help,</div>
<div class="">Pascal</div>
<div class=""><br class="">
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none; -webkit-text-stroke-width: 0px;"><span
class="" style="font-size: 16pt;
font-family: Mistral;">Pascal Boulet</span></div>
<div class="" style="caret-color: rgb(0, 0,
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class="" face="Lucida Handwriting"><span
class="" style="font-size: 21px;">—</span></font></div>
<div class="" style="caret-color: rgb(0, 0,
0); color: rgb(0, 0, 0); letter-spacing:
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none; -webkit-text-stroke-width: 0px;"><em
class="" style="color: rgb(34, 187, 234);
font-family: verdana; font-size: 11px;
line-height: 22px;">Professor in
computational materials chemistry -
DEPARTMENT OF CHEMISTRY</em></div>
<div class="">
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font-family: Tahoma, Verdana, Arial,
Helvetica, sans-serif; font-size: 15px;
line-height: 22px;"><span class=""
style="font-size: 11px; font-family:
verdana;">University of Aix-Marseille </span><span
class="" style="font-size: 11px;
font-family: verdana;">- Avenue
Escadrille Normandie Niemen - F-13013
Marseille - FRANCE</span></div>
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line-height: 22px;"><span class=""
style="font-size: 11px; font-family:
verdana;">Tél: +33(0)4 13 55 18 10 - Fax
: +33(0)4 13 55 18 50</span></div>
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class="" face="verdana"><span class=""
style="font-size: 12px; line-height:
22px;">Email : </span></font><font
class="" face="verdana" color="#22bbea"><span
style="font-size: 12px; line-height:
20px;" class=""><a
href="mailto:pascal.boulet@univ-amu.fr"
class="" moz-do-not-send="true">pascal.boulet@univ-amu.fr</a></span></font></div>
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cite="mid:E5CE5F3E-CDA7-4D92-91E5-39FE87B71B35@univ-amu.fr">
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