VDW_S9

From VASP Wiki
Revision as of 10:55, 2 March 2026 by Ftran (talk | contribs) (Created page with "{{DISPLAYTITLE:VDW_S9}} {{TAGDEF|VDW_S9|[real]}} {{DEF|VDW_S9|1|if {{TAG|IVDW}}{{=}}13 (DFT-D4 package)|0|if {{TAG|IVDW}}{{=}}15 (simple DFT-D3 package)|0|if {{TAG|IVDW}}{{=}}11 or 12 ('''cannot be changed''')}} Description: {{TAG|VDW_S9}} sets the contribution of the three-body term to the dispersion energy. ---- {{TAG|VDW_S9}} allows to set the coefficient <math>s_{9}</math> that multiplies the three-body (Axilrod–Teller–Muto) term in the DFT-D3 and DFT-D4 methods...")
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)

VDW_S9 = [real] 

Default: VDW_S9 = 1 if IVDW=13 (DFT-D4 package)
= 0 if IVDW=15 (simple DFT-D3 package)
= 0 if IVDW=11 or 12 (cannot be changed)

Description: VDW_S9 sets the contribution of the three-body term to the dispersion energy.

VDW_S9 allows to set the coefficient [math]\displaystyle{ s_{9} }[/math] that multiplies the three-body (Axilrod–Teller–Muto) term in the DFT-D3 and DFT-D4 methods implemented in the simple DFT-D3 (IVDW=15) and DFT-D4 (IVDW=13) external packages, respectively.

Mind:
  • The VDW_S9 tag is available from VASP.6.6.0 onwards.
  • [math]\displaystyle{ s_{9}=0 }[/math] for IVDW=11 and 12 (VASP implementation of DFT-D3) and cannot be changed with VDW_S9.

Related tags and articles

IVDW, VDW_S6, VDW_S8, simple DFT-D3, DFT-D4

Examples that use this tag

Retrieved from "https://vasp.at/wiki/index.php?title=VDW_S9&oldid=34360"