<div dir="ltr">Yes,<div>we are testing and comparing planewave calculations with dftb in the same conditions (TS and MBD).</div><div>Usually I'm using the non-local vdE-df2, which, in my experience, is working well.</div><div>But for this particular project we need TS (and MBD).</div><div>Thanks to Paolo and to you for the reply.</div><div>Carlo</div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno mer 19 gen 2022 alle ore 22:20 Johannes Meusburger - STFC UKRI via users <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<span style="margin:0px;padding:0cm;border:1pt none windowtext;color:black">Dear Carlo,</span><span style="margin:0px;color:black"> </span></p>
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<span style="margin:0px;padding:0cm;border:1pt none windowtext;color:black">Is there any particular reason why you want to use the TS scheme? </span><span style="margin:0px;color:black"> </span></p>
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<span style="margin:0px;padding:0cm;border:1pt none windowtext;color:black">If not there are several benchmarking studies (e.g. </span><span style="margin:0px;color:black"><a href="https://doi.org/10.1063/1.4981528" style="margin:0px" target="_blank"><span style="margin:0px;padding:0cm;border:1pt none windowtext;color:rgb(0,174,239)">https://doi.org/10.1063/1.4981528</span></a><span style="margin:0px;padding:0cm;border:1pt none windowtext"> ; </span><a href="https://doi.org/10.1063/1.5030493" style="margin:0px" target="_blank"><span style="margin:0px;padding:0cm;border:1pt none windowtext;color:rgb(0,174,239)">https://doi.org/10.1063/1.5030493</span></a><span style="margin:0px;padding:0cm;border:1pt none windowtext"> ; </span><a href="https://doi.org/10.1016/j.icarus.2021.114611" title="Persistent link using digital object identifier" style="margin:0px" target="_blank"><span style="margin:0px;padding:0cm;border:1pt none windowtext;color:rgb(12,125,187)">https://doi.org/10.1016/j.icarus.2021.114611</span></a><span style="margin:0px;padding:0cm;border:1pt none windowtext">) demonstrating
that the TS and the D2 scheme (which works with US and PAW PP in QE) perform almost equally well (the D2 is often even slightly better) in modelling the geometry and material properties of a wide range of materials. Since TS is not available yet with your
PP, I suggest you could just use the D2 scheme instead if you want to stick to the SSSP pseudopotentials.</span> </span></p>
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<span style="margin:0px;padding:0cm;border:1pt none windowtext;color:black">HTH Johannes</span><span style="margin:0px;color:black"> </span></p>
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<span style="margin:0px;padding:0cm;border:1pt none windowtext;color:black">Johannes Meusburger</span><span style="margin:0px;color:black"> </span></p>
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<span style="margin:0px;padding:0cm;border:1pt none windowtext;color:black">ISIS Neutron and Muon Source, Oxfordshire, UK</span><span style="margin:0px;color:black"> </span></p>
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<div id="gmail-m_3943693237594793066divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>><br>
<b>Sent:</b> Wednesday, January 19, 2022 6:44 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>Subject:</b> Re: [QE-users] TS Dispersion</font>
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<div dir="ltr">On Wed, Jan 19, 2022 at 6:08 PM Carlo Nervi <<a href="mailto:carlo.nervi@unito.it" target="_blank">carlo.nervi@unito.it</a>> wrote:</div>
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<div>Anybody know whether it is a my compiler mistake or the new version of QE (7.0?) overrides this limitation?</div>
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<div>2*no, but it's coming soon in the development version.</div>
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Paolo<br>
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<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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Prof. Carlo Nervi <a href="mailto:carlo.nervi@unito.it" target="_blank">carlo.nervi@unito.it</a> <a>Tel:+39</a> 0116707507/8
Fax: +39 0116707855 - Dipartimento di Chimica, via
P. Giuria 7, 10125 Torino, Italy. <a href="http://lem.ch.unito.it/" target="_blank">http://lem.ch.unito.it/</a><br></pre><pre><pre style="white-space:pre-wrap"><b>ICCC2020 has been postponed at 2022</b></pre><pre style="white-space:pre-wrap">ICCC 2022 28 August - 2 September 2022, Rimini, Italy: <a href="http://www.iccc2020.com/" style="color:rgb(17,85,204)" target="_blank">http://www.iccc2020.com</a>
International Conference on Coordination Chemistry (ICCC 2022)</pre></pre></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>