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<p class="MsoNormal">Hi Dr. Blaha</p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">There is a compilation error in SRC_cif2struct in wien2k_23.2.</p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Y. M. Yiu</p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986">
Mail</a> for Windows 10</p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal" style="border:none;padding:0in"><b>From: </b><a href="mailto:peter.blaha@tuwien.ac.at">Peter Blaha</a><br>
<b>Sent: </b>Tuesday, March 7, 2023 3:28 PM<br>
<b>To: </b><a href="mailto:wien@zeus.theochem.tuwien.ac.at">A Mailing list for WIEN2k users</a><br>
<b>Subject: </b>[Wien] SEVERE BUG in WIEN2k_23.1</p>
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<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Dear wien2k users,<br>
<br>
Unfortunately I found a severe bug in lapw1 which was introduced in <br>
version 23.1. It concerns ONLY cubic cases (positive IATNR in <br>
case.struct). The results for cubic crystals with 23.1 are completely <br>
unreliable (small or large inaccuracies, thus hard to detect).<br>
<br>
Non-cubic cases (negative IATNR) are not affected.<br>
<br>
I've release a new version 23.2 and upgrading is more or less mandatory.<br>
<br>
(Alternatively you can also download the new SRC_lapw1.tar.gz file and <br>
use the upgrade option inside siteconfig, but then you miss a few new <br>
features, see update section on <a href="http://www.wien2k.at)">www.wien2k.at)</a><br>
<br>
Sorry for the inconvenience,<br>
<br>
Peter Blaha<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300<br>
Email: peter.blaha@tuwien.ac.at WIEN2k: <a href="http://www.wien2k.at">http://www.wien2k.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at">http://www.imc.tuwien.ac.at</a><br>
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