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<p>Dear Gabriele,</p>
<p><br>
</p>
<p><font size="2"><span style="font-size:10pt">> well, I reasoned that the VdW correction might better account for<br>
> possible long range inter ligand non-bonding interactions (ie between the P<br>
> containing cages and the flat 2 rings ligand (bipyridine))</span></font><br>
</p>
<p><br>
</p>
<p>Ok, maybe that's correct, I am not an expert in that. But I would try without the VdW correction and see if it is possible to converge the calculation.
<br>
</p>
<p><br>
</p>
<p>Concerning pseudopotentials, I suggest to use those recommended in the SSSP library:</p>
<p><a href="https://www.materialscloud.org/discover/sssp/table/efficiency" class="x_OWAAutoLink" id="LPlnk753018">https://www.materialscloud.org/discover/sssp/table/efficiency</a></p>
<p><br>
</p>
<p>You use 25/250 Ry for the cutoff, which is probably too low. If you use SSSP then use the cutoffs recommended there.<br>
</p>
<p><br>
</p>
<p>Also, I would try to perform a calculation with the Martyna-Tuckerman correction (if I am not wrong you can use this correction if the supercell is twice as large as the molecule).</p>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> balducci@units.it <balducci@units.it><br>
<b>Sent:</b> Friday, June 26, 2020 5:55:19 PM<br>
<b>To:</b> Timrov Iurii<br>
<b>Cc:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> Re: [QE-users] help with turbo-davidson not converging</font>
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<font size="2"><span style="font-size:10pt;">
<div class="PlainText">hi<br>
<br>
thank you very much for the quick reply<br>
<br>
> That's the main problem! You should start exactly from this point. You need=<br>
> to understand every step you do, otherwise what is the point?<br>
><br>
><br>
> I would recommend to go through the tutorial about TDDFPT:<br>
><br>
> <a href="http://indico.ictp.it/event/7921/session/325/contribution/1280/material/0/0=">
http://indico.ictp.it/event/7921/session/325/contribution/1280/material/0/0=</a><br>
> .pdf<br>
><br>
><br>
> What is your input for PW calculation? In the links that you provided there=<br>
> is no one pointing to the PW input. But from the PW output it seems that y=<br>
<br>
sorry about that: by mistake I copied twice the same file. Now the<br>
correct scf input is in place:<br>
<br>
<a href="http://www.dsch.univ.trieste.it/~balducci/tmp/turbo-davidson-problem/scf.in.txt">http://www.dsch.univ.trieste.it/~balducci/tmp/turbo-davidson-problem/scf.in.txt</a><br>
<br>
> ou are using the VdW correction - do you really need it? For an isolated mo=<br>
> lecule there is no need in the VdW correction. So maybe it would be useful =<br>
<br>
well, I reasoned that the VdW correction might better account for<br>
possible long range inter ligand non-bonding interactions (ie between the P<br>
containing cages and the flat 2 rings ligand (bipyridine))<br>
<br>
thanks again<br>
cheers<br>
-g<br>
<br>
-- <br>
Gabriele Balducci - Dipartimento di Scienze Chimiche e Farmaceutiche - Via<br>
L. Giorgieri 1 I-34127 TRIESTE tel: I-040-5583957 fax: I-040-5583903 e-mail:<br>
balducci@units.it Please, if possible, don't send me MS Word or PowerPoint<br>
attachments Why? See: <a href="http://www.gnu.org/philosophy/no-word-attachments.html">
http://www.gnu.org/philosophy/no-word-attachments.html</a><br>
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