[QE-users] Changing functionals parameters

[Ricardo Cecconello]

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 <
faferrar at sissa.it> 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 <users-bounces at lists.quantum-espresso.org> on behalf of
> Ricardo Cecconello <rcecconello at ucs.br>
> *Sent:* Wednesday, December 14, 2022 10:28 PM
> *To:* users at lists.quantum-espresso.org <users at 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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