DFT-D4: Difference between revisions
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set the following parameters in the {{FILE|INCAR}} file: | set the following parameters in the {{FILE|INCAR}} file: | ||
* {{TAG|VDW_S6}}, {{TAG|VDW_S8}} determine the strength of the dipole-dipole and dipole-quadrupole interaction | * {{TAG|VDW_S6}}, {{TAG|VDW_S8}} determine the strength of the dipole-dipole and dipole-quadrupole interaction. | ||
* {{TAG|VDW_A1}}, {{TAG|VDW_A2}} are scaling constants in the Becke-Johnson damping | * {{TAG|VDW_A1}}, {{TAG|VDW_A2}} are scaling constants in the Becke-Johnson damping. | ||
For more information regarding these parameters, please refer to the DFT-D4 paper.{{cite|caldeweyher:pccp:2020}} | For more information regarding these parameters, please refer to the DFT-D4 paper.{{cite|caldeweyher:pccp:2020}} | ||
Revision as of 10:22, 13 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:
- VDW_S6, VDW_S8 determine the strength of the dipole-dipole and dipole-quadrupole interaction.
- VDW_A1, VDW_A2 are scaling constants in the Becke-Johnson damping.
For more information regarding these parameters, please refer to the DFT-D4 paper.[1]