DFT-D4: Difference between revisions
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DFT-D4 is an external package maintained by the Grimme group that can be [[Makefile.include#DFT-D4_.28optional.29|linked to VASP]]). | |||
Read the [https://dftd4.readthedocs.io/en/latest/ documentation] for more information about this package. | |||
== Usage == | |||
In general, VASP passes the used exchange-correlation functional to DFT-D4. | |||
DFT-D4 decides on the optimal choice of parameters for the specific functional. | |||
Typically, you do not need to modify the parameters of the interaction. | |||
If you want to or if DFT-D4 does not implement specific parameters for the functional, | |||
set the following parameters in the {{FILE|INCAR}} file | |||
== Related tags and articles == | == Related tags and articles == | ||
{{TAG|VDW_S6}}, | {{TAG|VDW_S6}}, | ||
Revision as of 10:22, 12 June 2024
DFT-D4 is an external package maintained by the Grimme group that can be linked to VASP). Read the documentation for more information about this package.
Usage
In general, VASP passes the used exchange-correlation functional to DFT-D4. DFT-D4 decides on the optimal choice of parameters for the specific functional. Typically, you do not need to modify the parameters of the interaction. If you want to or if DFT-D4 does not implement specific parameters for the functional, set the following parameters in the INCAR file