XC

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XC = Combination of functionals 

Default: XC = GGA if the GGA tag is used
= METAGGA if the METAGGA tag is used
= The functional specified by LEXCH in the POTCAR file if neither GGA nor METAGGA is used

Description: XC specifies a combination of exchange-correlation functionals.


A combination of semilocal (LDA, GGA, and METAGGA) functionals can be set with the XC tag, which provides much more flexibility in the choice of the functional compared to the GGA and METAGGA tags. The functionals that can be combined are the functionals implemented in VASP (listed at GGA and METAGGA) and the functionals implemented in Libxc[1][2][3] (listed on the Libxc website[4]). The combination can consist of up to 100 components; for each, a multiplication factor can be set with the XC_C tag. Note that the XC tag is currently limited to the semilocal functionals, and can therefore not be used for other types of exchange-correlation approximations like Hartree-Fock (LHFCALC) or the van der Waals functionals (Van_der_Waals_functionals).

Examples of INCAR

  • 50% of PBE[5] and 50% of PBEsol[6]
XC = PE PS
XC_C = 0.5 0.5
  • SCAN exchange [5] combined with PBE correlation[5]
XC = SCAN_X PBE_C
  • 70% of B88[7] (from Libxc) and 30% of PBE[5] (from VASP) for exchange and 100% of LYP for correlation[8] (from Libxc)
XC = GGA_X_B88 PBE_X GGA_C_LYP
XC_C = 0.7 0.3 1.0

Related tags and articles

XC_C, GGA, METAGGA LIBXC1, LIBXC2, ALDAX, ALDAC, AGGAX, AGGAC, AMGGAX, AMGGAC

Examples that use this tag

References