LIBXC1 Pn

LIBXC1_Pn = [real] 

Description: LIBXC1_Pn and LIBXC2_Pn, where $n=1, 2, ...$ allow to specify the values of the parameters of the 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 (of course, the simpler way to use PBEsol from Libxc without having to specify the parameters is to call it directly with LIBXC1=116 and LIBXC2=133).

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

Libxc also provides the semilocal component of hybrid functionals. These are the functionals with a tag that contains HYB on the Libxc website, and important points concerning their parameters are the following:

• The mixing parameter between the semilocal and exact exchange is one of the parameters LIBXC1_Pn, and can therefore be modified.
• For HYB_GGA_XC_PBEH, HYB_GGA_XC_B1WC, HYB_GGA_XC_HSE03, HYB_GGA_XC_HSE06, HYB_GGA_XC_HSE12, and HYB_GGA_XC_HSE12S, the value of AEXX will be used and automatically be passed to the corresponding. If AEXX is specified can

Related Tags and Sections

AGGAX, AGGAC, ALDAC, LHFCALC, hybrid functionals, settings for specific hybrid functionals

Examples that use this tag

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