XC: Difference between revisions

From VASP Wiki
No edit summary
No edit summary
Line 30: Line 30:
*15% of HF, 63.75% of PBE{{cite|perdew:prl:1996}}, and 21.25% of SCAN{{cite|sun:prl:15}} for exchange and 75% of PBE{{cite|perdew:prl:1996}} and 25% of SCAN{{cite|sun:prl:15}} for correlation
*15% of HF, 63.75% of PBE{{cite|perdew:prl:1996}}, and 21.25% of SCAN{{cite|sun:prl:15}} for exchange and 75% of PBE{{cite|perdew:prl:1996}} and 25% of SCAN{{cite|sun:prl:15}} for correlation
  {{TAG|LHFCALC}} = .TRUE.
  {{TAG|LHFCALC}} = .TRUE.
  {{TAG|XC}}      = PE SCAN_X SCAN_C
  {{TAG|XC}}      = PE SCAN
  {{TAG|XC_C}}    = 0.75 0.25 0.25
  {{TAG|XC_C}}    = 0.75 0.25
  {{TAG|AEXX}}    = 0.15
  {{TAG|AEXX}}    = 0.15
  {{TAG|AGGAX}}  = 0.85
  {{TAG|AGGAX}}  = 0.85

Revision as of 15:46, 31 January 2024

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.

Examples of INCAR

  • 50% of PBE[5] and 50% of PBEsol[6]
XC = PE PS
XC_C = 0.5 0.5
  • SCAN exchange[7] combined with PBE correlation[5]
XC = SCAN_X PBE_C
  • 70% of B88[8] (from Libxc) and 30% of PBE[5] for exchange and 100% of LYP (from Libxc) for correlation[9]
XC = GGA_X_B88 PBE_X GGA_C_LYP
XC_C = 0.7 0.3 1.0
  • 15% of HF, 63.75% of PBE[5], and 21.25% of B88[8] (from Libxc) for exchange and 75% of PBE[5] and 25% of LYP[9] (from Libxc) for correlation
LHFCALC = .TRUE.
XC      = PE GGA_X_B88 GGA_C_LYP
XC_C    = 0.75 0.25 0.25
AEXX    = 0.15
AGGAX   = 0.85
The PBE exchange is multiplied by and the B88 exchange by .
  • 15% of HF, 63.75% of PBE[5], and 21.25% of SCAN[7] for exchange and 75% of PBE[5] and 25% of SCAN[7] for correlation
LHFCALC = .TRUE.
XC      = PE SCAN
XC_C    = 0.75 0.25
AEXX    = 0.15
AGGAX   = 0.85
AMGGAX  = 0.85
The PBE exchange is multiplied by and the SCAN exchange by .

Related tags and articles

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

Examples that use this tag

References