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<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">Hi Ricardo,</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">I don't know well the rVV10 functional, however, as it is implemented
now in QE, the b_parameter is set to 15.7 whenever a MGGA term is present. However, if you want to change the b_parameter, just go to line 933 of Modules/funct.f90 and set the value you want. Then of course recompile QE.</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof"><br>
</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">Cheers,</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">Fabrizio</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof"><br>
</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">CNR-IOM<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 Ricardo Cecconello <rcecconello@ucs.br><br>
<b>Sent:</b> Wednesday, December 14, 2022 10:28 PM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] Changing functionals parameters</font>
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<div dir="ltr">Hello there,
<div><br>
</div>
<div>I am trying to use the MGGA r2SCAN functional from Libxc with the rVV10 non-local term. For this, I'm using this as input_dft:</div>
<div><br>
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<div>'XC-000I-000I-000I-000I-497L-498L-vv10' <br>
</div>
<div><br>
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<div>as described in the user's guide. With this, the output says that the parameter b (from rVV10) used is 15.7. However, a few things are odd.</div>
<div>First of all, this value of b is the default of the rvv10-scan functional (as seen in the Modules\funct.f90 file). But this is not what I'm looking for; I want to use the "pure" rVV10 functional term with another functional.</div>
<div>Secondly, when the input_dft is</div>
<div><br>
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<div>'XC-001I-004I-013I-000I-000I-000I-vv10' <br>
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<div><br>
</div>
<div>the b value showed on the output is 6.3, the default of the "pure" rVV10 functional. Indeed, when the input_dft is 'rvv10', the same value of b is used.</div>
<div><br>
</div>
<div>So here are my questions: </div>
<div>1) how do I put the "pure" rVV10 and the r2SCAN functionals together in the proper way?</div>
<div>2) is there any way to change the default value of b? (this, in fact, is what I need the most).</div>
<div><br>
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<div>Best regards,</div>
<div><br>
</div>
<div>Ricardo Cecconello,</div>
<div>Universidade de Caxias do Sul</div>
<div>95070-560 Caxias do Sul - RS - Brazil </div>
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<br>
Enviado via UCSMail.<br>
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