LIBXC1 Pn

LIBXC1_Pn = [real] 

Description: LIBXC1_Pn and LIBXC2_Pn, where $n=1,2,...$ allow to specify the values of the parameters of functionals implemented in Libxc that are called with LIBXC1 and LIBXC2, respectively.

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For many functionals implemented in the library of exchange-correlation functionals Libxc 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 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.

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

Of course, the simpler way to use PBEsol from Libxc is to call it directly with LIBXC1=116 and LIBXC1=133.