VdW forces: Difference between revisions
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To include vdW interactions in a calculation with VASP, simply add this TAG to your INCAR file: | To include vdW interactions in a calculation with VASP, simply add this TAG to your INCAR file: | ||
Revision as of 11:17, 23 October 2012
go back to Main Page, Computational Resources, Scripts or VASP, Scripts for VASP
To include vdW interactions in a calculation with VASP, simply add this TAG to your INCAR file:
LVDW = .TRUE.
The vdW's contribution to the energy is easy to identify in the OUTCAR file (if you open the file with vi you can find it with /vdW). Up to now the best results were obtained using the RPBE pseudopotential; to use it, insert this tag in your INCAR file:
GGA = RP
This TAG activate Grimme D2 semiempirical correction.