XC

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XC = Combination of functionals 

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


A combination of semilocal functionals can be set with the XC tag. The functionals that can be combined are the functionals implemented in VASP (listed at GGA and METAGGA) as well as the functionals implemented in Libxc[1][2][3] (listed on the Libxc website[4]). The combined functional can consists up to 100 components, and for each of them a multiplication factor can be set with XC_C.

Examples of INCAR

  • Combination consisting of 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
  • Combination consisting of 70% of B88[7] (from Libxc) and 30% of PBE[5] for exchange and 100% of LYP for correlation[8] (Libxc)
XC = GGA_X_B88 PBE_C 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

Examples that use this tag

References