[QE-users] Changing functionals parameters

[Fabrizio Ferrari Ruffino]

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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20221215/3acff2c1/attachment.html>