VdW forces: Difference between revisions
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go back to [[Main Page]], [[Computational Resources]], [[ | go back to [[Main Page]], [[Computational Resources]], [[VASP]] | ||
'''Warning! This page is obsolete.''' | |||
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: | ||
Latest revision as of 14:59, 5 November 2019
go back to Main Page, Computational Resources, VASP
Warning! This page is obsolete.
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.