Hi Ricardo, 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.
Cheers, Fabrizio CNR-IOM ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Ricardo Cecconello <rceccone...@ucs.br> Sent: Wednesday, December 14, 2022 10:28 PM To: users@lists.quantum-espresso.org <users@lists.quantum-espresso.org> Subject: [QE-users] Changing functionals parameters Hello there, 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: 'XC-000I-000I-000I-000I-497L-498L-vv10' 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. 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. Secondly, when the input_dft is 'XC-001I-004I-013I-000I-000I-000I-vv10' 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. So here are my questions: 1) how do I put the "pure" rVV10 and the r2SCAN functionals together in the proper way? 2) is there any way to change the default value of b? (this, in fact, is what I need the most). Best regards, Ricardo Cecconello, Universidade de Caxias do Sul 95070-560 Caxias do Sul - RS - Brazil Enviado via UCSMail.
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