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<p>This is the expected behaviour.</p>
<p>Why would you run init_lapw ... -nodstart again ?</p>
<p>It rewrites ALL input files (except the density of the last scf
cycle). Thus your mBJ setting are overwritten and you do another
PBE calculation.</p>
<p>In essence, you have to run again init_mbj after init_lapw ..
-nodstart.</p>
<p>In addition, be careful when using -prec 2/3: it will
eventually reset the RMTs (to make them smaller than 2.3), thus
your old old density (clmsum,..) will be on a different radial
grid and incompatible with the new struct file.</p>
<p>Regards<br>
</p>
<div class="moz-cite-prefix">Am 25.10.2023 um 15:07 schrieb Mikhail
Nestoklon via Wien:<br>
</div>
<blockquote type="cite"
cite="mid:1698239236.202851737@f510.i.mail.ru">
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<div><span
style="max-width: 2150px; --left-column-width: 272px; --right-column-width: 252px; --sidebar-column-width: 400px;">Dear
wien2k community,</span></div>
<div>I encountered strange and unexpected problem.</div>
<div>If I try to use init_lapw -nodstart with mBJ
calculations, the results are quite strange.</div>
<div>On bilk Si, init_lapw -prec 1n and converge mBJ in Koller
paramerization, the gap is 1.151 eV.</div>
<div>Next, init_lapw -prec 2n -nokshift -nodstart and run_lapw
gives 0.599 eV.</div>
<div> </div>
<div>If I init_lapw -prec 2n -nokshift from scratch and
converge mBJ in Koller parametrization, I got 1.150 eV</div>
<div> </div>
<div>Similar problem with similar numbers is with -prec 3n.</div>
<div> </div>
<div>Is there some limitation in using -nodstart not mentioned
in UG (e.g. incompatibility with mGGA) or I am doing
something wrong?</div>
<div> </div>
<div>WIEN2k version is 23.2.</div>
<div> </div>
<div>
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<div>
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<div>
<div>
<div><span
style="max-width: 2150px; --left-column-width: 272px; --right-column-width: 252px; --sidebar-column-width: 400px;">Thank
you in advance.</span></div>
<div><span
style="max-width: 2150px; --left-column-width: 272px; --right-column-width: 252px; --sidebar-column-width: 400px;"> </span></div>
<div><span
style="max-width: 2150px; --left-column-width: 272px; --right-column-width: 252px; --sidebar-column-width: 400px;">Sincerely
yours,<br>
Mikhail Nestoklon</span></div>
</div>
</div>
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</div>
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</div>
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<br>
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</blockquote>
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