XC: Difference between revisions

Revision as of 15:06, 29 January 2024

XC = Combination of functionals

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

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 {{TAGDEF|XC|Combination of functionals}}
-Description: {{TAG|XC}} specifies a LDA, GGA exchange-correlation functional.
+Description: {{TAG|XC}} specifies a combination of exchange-correlation functionals.
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-This tag was added to perform GGA calculations with pseudopotentials generated with conventional LDA reference configurations.
-{{NB| important| VASP recalculates the exchange-correlation energy inside the PAW sphere and corrects the atomic energies given by the {{FILE|POTCAR}} file. For this to work, the original LEXCH tag must not be modified in the {{FILE|POTCAR}} file.}}
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 == Related tags and articles ==
+{{TAG|XC_C}},
 {{TAG|LIBXC1}},
 {{TAG|LIBXC2}},