LIBXC1 Pn: Difference between revisions
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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>). | 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> | 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 | *PBE turned into PBEsol | ||
Revision as of 08:30, 7 January 2022
LIBXC1_Pn = [real]
Description: LIBXC1_Pn and LIBXC2_Pn, where [math]\displaystyle{ n=1, 2, ... }[/math] 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[math]\displaystyle{ n }[/math] ([math]\displaystyle{ n=1, 2, ... }[/math]).
An example is given below for the GGA PBE functional[3] where the parameters [math]\displaystyle{ \mu=0.21951 }[/math] in exchange and [math]\displaystyle{ \beta=0.066725 }[/math] in correlation are changed to [math]\displaystyle{ \mu=10/81 }[/math] and [math]\displaystyle{ \beta=0.046 }[/math] 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
- ↑ M. A. L. Marques, M. J. T. Oliveira, and T. Burnus, Comput. Phys. Commun., 183, 2272 (2012).
- ↑ S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX, 7, 1 (2018).
- ↑ J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 77, 3865 (1996).
- ↑ 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).