XC: Difference between revisions

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{{TAGDEF|XC|Combination of functionals}}
{{TAGDEF|XC|Combination of functionals}}
{{DEF|XC|1.12|for {{TAG|IVDW_NL}}{{=}}3 or |1.29|for {{TAG|IVDW_NL}}{{=}}4}}
{{DEF|XC|The functional from {{TAG|GGA}}|if {{TAG|GGA}} is used|1.29|for {{TAG|IVDW_NL}}{{=}}4}}


Description: {{TAG|XC}} specifies a combination of exchange-correlation functionals.
Description: {{TAG|XC}} specifies a combination of exchange-correlation functionals.

Revision as of 08:26, 31 January 2024

XC = Combination of functionals 

Default: XC = The functional from GGA if GGA is used
= 1.29 for IVDW_NL=4

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) 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.

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