LIBXC1 Pn: Difference between revisions

From VASP Wiki
No edit summary
No edit summary
Line 4: Line 4:
----
----


For many functionals implemented in the library of exchange-correlation functionals Libxc {{cite|marques:cpc:2012}}{{cite|lehtola:sx:2018}} it is possible to specify 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</math> in exchange and <math>\beta</math> in correlation are modified 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</math> in exchange and <math>\beta</math> in correlation are modified in order to get the PBEsol functional {{cite|perdew:prl:2008}}.

Revision as of 08:15, 7 January 2022

LIBXC1_Pn = [real] 

Description: LIBXC1_Pn and LIBXC2_Pn, where 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 ().

An example is given below for the GGA PBE functional [3] where the parameters in exchange and in correlation are modified in order 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