VdW forces: Difference between revisions
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New page: == TRICKS: VDW forces == To include vdW interactions in a calculation with VASP, simply add this tag to your INCAR file: '''LVDW = .TRUE.''' The vdW's contribution to th... |
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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 | |||
'''LVDW = .TRUE.''' | '''LVDW = .TRUE.''' | ||
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'''GGA = RP''' | '''GGA = RP''' | ||
This TAG activate Grimme D2 semiempirical correction. | |||
Revision as of 10:57, 23 October 2012
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.