|
|
| Line 1: |
Line 1: |
| {{TAGDEF|XC|Combination of functionals}} | | {{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. |
| ---- | | ---- |
| 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.}}
| |
|
| |
|
|
| |
|
| Line 11: |
Line 10: |
|
| |
|
| == Related tags and articles == | | == Related tags and articles == |
| | {{TAG|XC_C}}, |
| {{TAG|LIBXC1}}, | | {{TAG|LIBXC1}}, |
| {{TAG|LIBXC2}}, | | {{TAG|LIBXC2}}, |
Revision as of 15:06, 29 January 2024
XC = Combination of functionals
Description: XC specifies a combination of exchange-correlation functionals.
Related tags and articles
XC_C,
LIBXC1,
LIBXC2,
ALDAX,
ALDAC,
AGGAX,
AGGAC,
GGA,
METAGGA
Examples that use this tag
References
