LVDW ONECELL: Difference between revisions

Revision as of 16:52, 6 April 2022

LVDW_ONECELL = [logical][logical][logical]
Default: LVDW_ONECELL = .FALSE. .FALSE. .FALSE.

Description: LVDW_ONECELL can be used to disable vdW interaction with mirror image in X Y Z direction. This is advisable for molecular calculations in the gas phase. In all other cases, use the default.

Note: There is some confusing documentation on the ASE pages, which states that ".TRUE. .TRUE. .TRUE." enables the interaction with neighboring cells. However, the opposite is the case and .TRUE. disables the interaction (".FALSE. .FALSE. .FALSE." = interactions switched on, ".TRUE. .TRUE. .TRUE." = interactions switched off).

@@ Line 1: / Line 1: @@
+{{DISPLAYTITLE:LVDW_ONECELL}}
 {{TAGDEF|LVDW_ONECELL|[logical][logical][logical]| .FALSE. .FALSE. .FALSE. }}
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 ----
-== Related Tags and Sections ==
+== Related tags and articles ==
 {{TAG|IVDW}},
 {{TAG|Many-body dispersion energy}},
@@ Line 13: / Line 15: @@
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-[[Category:INCAR]][[Category:van der Waals]]
+[[Category:INCAR tags]][[Category:van der Waals]]