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<p>Hello Prof. Blaha,</p>
<p><br>
</p>
<p>thanks for the reply .. I did run x_nmr -mode in1. I checked the
case.in1_nmr file and did not find anything suspicious.<br>
</p>
<p>I can send the file by direct e-mail if you like. I do not want
to make the messages for the mailing list unnecessary long.<br>
</p>
<p><br>
</p>
<p>Best regards,</p>
<p>Michael Fechtelkord<b><br>
</b></p>
<p><b><br>
</b></p>
<p><b><br>
</b></p>
<p><b>Peter Blaha</b> <a
href="mailto:wien%40zeus.theochem.tuwien.ac.at?Subject=Re%3A%20%5BWien%5D%20%5BWIEN2k%5D%20forrtl%20IO%20error%20in%20x_nmr_lapw%20for%20Heavy%20metal%0A%20structures%20%28TlF3%2C%20HgF2%29&In-Reply-To=%3Cc9bc8726-daef-4af6-a684-78f67934a05c%40tuwien.ac.at%3E"
title="[Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2)">peter.blaha
at tuwien.ac.at </a><br>
<i>Sat Nov 11 18:26:57 CET 2023</i> </p>
<p></p>
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<pre>Did you forget to run x_nmr -mode in1 ???
The error is in lapw1, it cannot read the in1 file. All other errors re
follow-up ...
One needs to inspect case.in1_nmr</pre>
<pre class="moz-signature" cols="72">--
Dr. Michael Fechtelkord
Institut für Geologie, Mineralogie und Geophysik
Ruhr-Universität Bochum
Universitätsstr. 150
D-44780 Bochum
Phone: +49 (234) 32-24380
Fax: +49 (234) 32-04380
Email: <a class="moz-txt-link-abbreviated" href="mailto:Michael.Fechtelkord@ruhr-uni-bochum.de">Michael.Fechtelkord@ruhr-uni-bochum.de</a>
Web Page: <a class="moz-txt-link-freetext" href="https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/">https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/</a>
</pre>
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