LIBXC1 Pn: Difference between revisions

Revision as of 09:31, 7 January 2022

Description: LIBXC1_Pn and LIBXC2_Pn, where $n=1,2,...$ allow to specify the values of the parameters of the 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 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].

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

Of course, the simpler way to use PBEsol from Libxc without having to specify the parameters is to call it directly with LIBXC1=116 and LIBXC2=133.

Important points concerning hybrid functionals are the following:

For hybrid functionals

[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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 Of course, the simpler way to use PBEsol from Libxc without having to specify the parameters is to call it directly with {{TAG|LIBXC1}}=116 and {{TAG|LIBXC2}}=133.
+Important points concerning hybrid functionals are the following:
+*For hybrid functionals
 [[Category:INCAR]][[Category:XC Functionals]]