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<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Dear Fabrizio,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Thank you for you quick reply. Yes, I was using vdw_corr = 'grimme-d3', and the default
</span><span style="font-size:12.0pt;color:black">dftd3_version</span><span lang="EN-US" style="font-size:12.0pt;color:black">=3</span><span lang="EN-US" style="mso-fareast-language:EN-US">. Changing it to ‘grimme-d2’ was enough to let calculation run.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Another question: are there any plans to extend MGGA functionals to cases with non-collinear spin?<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Cheers,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Pedro<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt"><b><span style="font-size:12.0pt;color:black">From:
</span></b><span style="font-size:12.0pt;color:black">Fabrizio Ferrari Ruffino <faferrar@sissa.it><br>
<b>Date: </b>Monday, 19. June 2023 at 15:53<br>
<b>To: </b>Monteiro Campos de Melo, P.M. (Pedro) <p.m.monteirocamposdemelo@uu.nl>, Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject: </b>Re: Using SCAN functionals with QE 7.2<o:p></o:p></span></p>
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<span style="font-size:9.0pt;font-family:"Segoe UI",sans-serif;color:#212121">You don't often get email from faferrar@sissa.it.
<a href="https://aka.ms/LearnAboutSenderIdentification">Learn why this is important</a><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black">Hello,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black">are you using dftd3? If so, which dftd3_version (input file)?<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black">Only some selected functionals are allowed with dftd3, scan is usable with version 4 only.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black">Cheers,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black">Fabrizio<o:p></o:p></span></p>
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<p class="MsoNormal"><b><span style="color:black">From:</span></b><span style="color:black"> users <users-bounces@lists.quantum-espresso.org> on behalf of Monteiro Campos de Melo, P.M. (Pedro) via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Monday, June 19, 2023 3:07 PM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] Using SCAN functionals with QE 7.2</span> <o:p></o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="xmsonormal"><span lang="EN-US">Hello,</span><o:p></o:p></p>
<p class="xmsonormal"><span lang="EN-US"> </span><o:p></o:p></p>
<p class="xmsonormal"><span lang="EN-US">I am trying to use the SCAN functional with QE 7.2 and libxc 5.2.3. I have found some older threads about what value to assign to input_dft, but all the following have failed so far:</span><o:p></o:p></p>
<p class="xmsonormal"><span lang="EN-US"> </span><o:p></o:p></p>
<p class="xmsonormal"><span lang="EN-US">“scan”</span><o:p></o:p></p>
<p class="xmsonormal"><span lang="EN-US">“r2scan”</span><o:p></o:p></p>
<p class="xmsonormal"><span lang="EN-US">“rvv10-scan”</span><o:p></o:p></p>
<p class="xmsonormal"><span lang="EN-US">“</span>XC-000i-000i-000i-000i-263L-292L<span lang="EN-US">“</span><o:p></o:p></p>
<p class="xmsonormal"><span lang="EN-US">“</span>XC-001i-004i-013i-vdw2<span lang="EN-US">”</span><o:p></o:p></p>
<p class="xmsonormal"><span lang="EN-US"> </span><o:p></o:p></p>
<p class="xmsonormal"><span lang="EN-US">The code stops and prints the error message:</span><o:p></o:p></p>
<p class="xmsonormal"><span lang="EN-US">“””</span><o:p></o:p></p>
<p class="xmsonormal"><span lang="EN-US">program stopped due to: functional name unknown</span><o:p></o:p></p>
<p class="xmsonormal"><span lang="EN-US">STOP must stop!</span><o:p></o:p></p>
<p class="xmsonormal"><span lang="EN-US">“””</span><o:p></o:p></p>
<p class="xmsonormal"><span lang="EN-US"> </span><o:p></o:p></p>
<p class="xmsonormal"><span lang="EN-US">Could you provide me any guidance on how to overcome this? Is this an issue with the libxc version?
</span><o:p></o:p></p>
<p class="xmsonormal"><span lang="EN-US"> </span><o:p></o:p></p>
<p class="xmsonormal"><span lang="EN-US">Kind regards,</span><o:p></o:p></p>
<p class="xmsonormal"><span lang="EN-US">Pedro Melo</span><o:p></o:p></p>
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