VDW CNRADIUS: Difference between revisions

Latest revision as of 11:16, 2 March 2026

Default: VDW_CNRADIUS	= 21.17	if IVDW=11, 12 or 15
	= 15.88	if IVDW=13

Description: VDW_CNRADIUS (in Å) sets the coordination number cutoff of the DFT-D3 and DFT-D4 methods.

VDW_CNRADIUS (in Å) allows to set the coordination number cutoff for the DFT-D3 (DFT-D3 and simple-DFT-D3 implementations) and DFT-D4 methods.

Mind: Available for the DFT-D4 and simple-DFT-D3 packages since VASP.6.6.0.

@@ Line 1: / Line 1: @@
+{{DISPLAYTITLE:VDW_CNRADIUS}}
 {{TAGDEF|VDW_CNRADIUS|[real]}}
+{{DEF|VDW_CNRADIUS|21.17| if {{TAG|IVDW}}{{=}}11, 12 or 15|15.88|if {{TAG|IVDW}}{{=}}13}}
-Description: {{TAG|VDW_CNRADIUS}} defines the cutoff radius (in <math>\AA</math>) for the calculation of the coordination numbers used in the {{TAG|DFT-D3}} method.
+Description: {{TAG|VDW_CNRADIUS}} (in Å) sets the coordination number cutoff of the DFT-D3 and [[DFT-D4]] methods.
 ----
-== Related Tags and Sections ==
+{{TAG|VDW_CNRADIUS}} (in Å) allows to set the coordination number cutoff for the DFT-D3 ([[DFT-D3]] and [[simple-DFT-D3]] implementations) and [[DFT-D4]] methods.
-{{TAG|DFT-D3}}
+{{NB|mind|Available for the [[DFT-D4]] and [[simple-DFT-D3]] packages since VASP.6.6.0.}}
+== Related tags and articles ==
+{{TAG|IVDW}},
+{{TAG|VDW_RADIUS}},
+[[DFT-D3]],
+[[simple-DFT-D3]],
+[[DFT-D4]]
 {{sc|VDW_CNRADIUS|Examples|Examples that use this tag}}
 ----
-[[The_VASP_Manual|Contents]]
-[[Category:INCAR]][[Category:van der Waals]]
+[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]]