LIBXC1 Pn

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Revision as of 08:32, 7 January 2022 by Ftran (talk | contribs)

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 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 changed to and to get the PBEsol functional[4].

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

Of course