[QE-users] Changing functionals parameters

[Ricardo Cecconello]

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

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