LIBXC1 Pn

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Revision as of 08:08, 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 the library of exchange-correlation functionals Libxc [1][2] it is possible to specify parameters if one does not want to use the default ones. 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