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Dear all,
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<p>I am performing spin polarized vc-relax calculations using QE
6.1 and 6.2. For some inputs I am getting an error message in
the final scf-calculation after reaching the final coordinates
that freeze the calculation:</p>
<p>...<br>
</p>
<p> Initial potential from superposition of free atoms<br>
Starting wfc are 120 randomized atomic wfcs + 2 random
wfc<br>
<br>
<b>Intel MKL ERROR: Parameter 4 was incorrect on entry to
DLASCL.</b><br>
</p>
<p>...</p>
<p>The error is reproducable for QE 6.1 and QE 6.2. However, using
QE version 6.0 with the same compilation parameters the
calculation works fine. I have noticed some differences in the
output comparing version 6.0 and 6.1/6.2. In version 6.0 the
starting magnetic structure for the final scf calculation is
initialized as provided by me in the input-file with the
parameter "starting_magnetization":</p>
<p><i> Starting magnetic structure</i><i><br>
</i><i> atomic species magnetization</i><i><br>
</i><i> U 0.010</i><i><br>
</i><i> Rh 0.010</i></p>
<p>However, in version 6.1/6.2 I get:<br>
</p>
<p><i> Starting magnetic structure</i><i><br>
</i><i> atomic species magnetization</i><i><br>
</i><i> U NaN</i><i><br>
</i><i> Rh 0.000</i></p>
<p>Did the initialization of the final scf step change from
version 6.0 to 6.1? And could this lead to the error? I am just
a beginner in compilation issues. So I really would appreciate,
if someone could give me a hint, why this error occurs. Attached
you can find the input file. If you wish, I can send you the two
output files for the 6.0 and 6.1 run. (Don't wonder: the
structure doesn't contain Uranium atoms as the input-file is
generated by a script for a variable composition search.)</p>
<p>Best regards,</p>
<p>Malte <br>
</p>
<pre class="moz-signature" cols="72">--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 39 5
<a class="moz-txt-link-freetext" href="http://www.uni-marburg.de/fb15/ag-kraus/" moz-do-not-send="true">http://www.uni-marburg.de/fb15/ag-kraus/</a>
</pre>
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