LVDW ONECELL: Difference between revisions

Latest revision as of 14:44, 8 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: @@
-{{TAGDEF|LVDW_ONECELL| one bool for each dimension X Y Z | F F F }}
+{{DISPLAYTITLE:LVDW_ONECELL}}
+{{TAGDEF|LVDW_ONECELL|[logical][logical][logical]| .FALSE. .FALSE. .FALSE. }}
-Description: {{TAGDEF|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.
+Description: {{TAGDEF|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 "T T T" enables the interaction with neighboring cells. However, as states above the opposite is the case and TRUE disables the interaction ("F F F" = interactions switched on, "T T T" = interactions switched off).
+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).
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-== Related Tags and Sections ==
+== Related tags and articles ==
 {{TAG|IVDW}},
 {{TAG|Many-body dispersion energy}},
@@ Line 13: / Line 14: @@
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-[[Category:INCAR]][[Category:van der Waals]]
+[[Category:INCAR tag]][[Category:van der Waals functionals]]