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Dear John,<br>
<br>
I don't know if somebody already answered but I have some general
input:<br>
What I found really difficult to converge are magnetic systems with
SOC (i.e., full-relativistic calculations with unpaired spins).<br>
A typical example I was interested in (even if I cannot provide an
input atm) are 2D transition-metal dichalcogenides with<br>
adsorbed single-molecule magnets such as metal-phthalocyanines or
porphyrins. I guess the problem is also due to the size<br>
of the systems but you could also try a heavy atom on top of a
chalcogen defect which reduces the system size.<br>
<br>
Other system could be systems with 2 different stable charge states
if you use DFT+U but there I don't have an example.<br>
<br>
Regards<br>
<br>
Thomas<br>
<br>
<div class="moz-cite-prefix">On 8/12/19 8:35 PM, John McFarland
wrote:<br>
</div>
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<p style="margin-top:0;margin-bottom:0">Dear all,</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">I'm trying to find
systems that are difficult to converge with SCF. This
includes systems where the energy will fluctuate with SCF
iterations, or systems that converge to a local minimum or
excited state. Any info on where I could find or produce such
systems, or even actual input files, would be most welcome. </p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">Best regards,</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">John McFarland</p>
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<br>
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<pre class="moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: <a class="moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a>
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