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.
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
