LIBXC1 Pn: Difference between revisions

Revision as of 08:30, 7 January 2022

Description: LIBXC1_Pn and LIBXC2_Pn, where $n=1, 2, ...$ allow to specify the values of the parameters of functionals implemented in Libxc that are called with LIBXC1 and LIBXC2, respectively.

For many functionals implemented in the library of exchange-correlation functionals Libxc ^[1]^[2] it is possible to modify the values of parameters if one does not want to use the default values. If a functional from Libxc has parameters that can be modified, then they are listed in OUTCAR below "Parameters of Libxc functionals:" as P $n$ ( $n=1, 2, ...$ ).

An example is given below for the GGA PBE functional^[3] where the parameters $\mu=0.21951$ in exchange and $\beta=0.066725$ in correlation are changed to $\mu=10/81$ and $\beta=0.046$ to get the PBEsol functional^[4].

PBE turned into PBEsol

GGA = LIBXC
LIBXC1 = 101
LIBXC2 = 130
LIBXC1_P2 = 0.12345679
LIBXC2_P1 = 0.046

Of course

[marques:cpc:2012-1] M. A. L. Marques, M. J. T. Oliveira, and T. Burnus, Comput. Phys. Commun., 183, 2272 (2012).

[lehtola:sx:2018-2] S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX, 7, 1 (2018).

[perdew:prl:1996-3] J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 77, 3865 (1996).

[perdew:prl:2008-4] J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008).

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 For many functionals implemented in the library of exchange-correlation functionals Libxc {{cite|marques:cpc:2012}}{{cite|lehtola:sx:2018}} it is possible to modify the values of parameters if one does not want to use the default values. If a functional from Libxc has parameters that can be modified, then they are listed in {{FILE|OUTCAR}} below "Parameters of Libxc functionals:" as P<math>n</math> (<math>n=1, 2, ...</math>).
-An example is given below for the GGA PBE functional{{cite|perdew:prl:1996}} where the parameters <math>\mu=0.21951</math> in exchange and <math>\beta=0.066725</math> in correlation are changed to <math>\mu=10/81</math> and <math>\beta=0.046</math>the  in order to get the PBEsol functional{{cite|perdew:prl:2008}}.
+An example is given below for the GGA PBE functional{{cite|perdew:prl:1996}} where the parameters <math>\mu=0.21951</math> in exchange and <math>\beta=0.066725</math> in correlation are changed to <math>\mu=10/81</math> and <math>\beta=0.046</math> to get the PBEsol functional{{cite|perdew:prl:2008}}.
 *PBE turned into PBEsol