XC: Difference between revisions

Revision as of 15:19, 29 January 2024

XC = Combination of functionals

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

A combination of semilocal functionals can be specified with the XC tag. The functionals that can be combined are

GGA = LIBXC
LIBXC1 = GGA_X_PBE # or 101
LIBXC2 = GGA_C_PBE # or 130

@@ Line 3: / Line 3: @@
 Description: {{TAG|XC}} specifies a combination of exchange-correlation functionals.
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+A combination of semilocal functionals can be specified with the {{TAG|XC}} tag. The functionals that can be combined are
+== Examples of {{FILE|INCAR}} ==
+*PBE{{cite|perdew:prl:1996}}
+ {{TAG|GGA}} = LIBXC
+ {{TAG|LIBXC1}} = GGA_X_PBE # or 101
+ {{TAG|LIBXC2}} = GGA_C_PBE # or 130