Thank you so much! That's what I needed to know. Best regards, Ricardo
Em qui., 15 de dez. de 2022 às 07:09, Fabrizio Ferrari Ruffino < [email protected]> escreveu: > 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 <[email protected]> on behalf of > Ricardo Cecconello <[email protected]> > *Sent:* Wednesday, December 14, 2022 10:28 PM > *To:* [email protected] <[email protected]> > *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. > _______________________________________________ > 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 > -- 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
