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Hello,</div>
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are you using dftd3? If so, which dftd3_version (input file)?</div>
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Only some selected functionals are allowed with dftd3, scan is usable with version 4 only.</div>
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<br>
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Cheers,</div>
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Fabrizio<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> 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</font>
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<p class="x_MsoNormal"><span lang="EN-US">Hello,</span></p>
<p class="x_MsoNormal"><span lang="EN-US"> </span></p>
<p class="x_MsoNormal"><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></p>
<p class="x_MsoNormal"><span lang="EN-US"> </span></p>
<p class="x_MsoNormal"><span lang="EN-US">“scan”</span></p>
<p class="x_MsoNormal"><span lang="EN-US">“r2scan”</span></p>
<p class="x_MsoNormal"><span lang="EN-US">“rvv10-scan”</span></p>
<p class="x_MsoNormal"><span lang="EN-US">“</span>XC-000i-000i-000i-000i-263L-292L<span lang="EN-US">“</span></p>
<p class="x_MsoNormal"><span lang="EN-US">“</span>XC-001i-004i-013i-vdw2<span lang="EN-US">”</span></p>
<p class="x_MsoNormal"><span lang="EN-US"> </span></p>
<p class="x_MsoNormal"><span lang="EN-US">The code stops and prints the error message:</span></p>
<p class="x_MsoNormal"><span lang="EN-US">“””</span></p>
<p class="x_MsoNormal"><span lang="EN-US">program stopped due to: functional name unknown</span></p>
<p class="x_MsoNormal"><span lang="EN-US">STOP must stop!</span></p>
<p class="x_MsoNormal"><span lang="EN-US">“””</span></p>
<p class="x_MsoNormal"><span lang="EN-US"> </span></p>
<p class="x_MsoNormal"><span lang="EN-US">Could you provide me any guidance on how to overcome this? Is this an issue with the libxc version?
</span></p>
<p class="x_MsoNormal"><span lang="EN-US"> </span></p>
<p class="x_MsoNormal"><span lang="EN-US">Kind regards,</span></p>
<p class="x_MsoNormal"><span lang="EN-US">Pedro Melo</span></p>
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