SCALEE: Difference between revisions

Latest revision as of 14:05, 16 October 2024

SCALEE = [real]
Default: SCALEE = 1

Description: This tag specifies the coupling parameter of the energies and forces between a fully interacting system and a reference system.

The tag SCALEE sets the coupling parameter [math]\displaystyle{ \lambda }[/math] and hence controls the Hamiltonian of the calculation. By default SCALEE=1 and the scaling of the energies and forces via the coupling constant is internally skipped in the code. To enable the scaling SCALEE[math]\displaystyle{ \ne }[/math]1 has to be specified.

More information using this tag is given here.

@@ Line 1: / Line 1: @@
-{{TAGDEF|SCALEE|[real]|1.0}}
+{{TAGDEF|SCALEE|[real]|1}}
-Description: This tag specifies the scaling of the energies and forces.
+Description: This tag specifies the coupling parameter of the energies and forces between a fully interacting system and a reference system.
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-For thermodynamic integration this parameter controls the coupling parameter <math>\lambda</math>.
+The tag {{TAG|SCALEE}} sets the coupling parameter <math>\lambda</math> and hence controls the Hamiltonian of the calculation.
+By default {{TAG|SCALEE}}=1 and the scaling of the energies and forces via the coupling constant is internally skipped in the code. To enable the scaling {{TAG|SCALEE}}<math>\ne</math>1 has to be specified.
-== Related Tags and Sections ==
+More information using this tag is given [[Thermodynamic integration calculations|here]].
-{{TAG|VCAIMAGES}}, {{TAG|IMAGES}}, {{TAG|NCORE IN IMAGE1}}
+== Related tags and articles ==
+{{TAG|VCAIMAGES}}, {{TAG|IMAGES}}, {{TAG|NCORE IN IMAGE1}}, {{TAG|PHON_NSTRUCT}}, {{TAG|IBRION}}
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+[[Category:INCAR tag]][[Category:Advanced molecular-dynamics sampling]]
-[[Category:INCAR]][[Category:Molecular Dynamics]][[Category:Thermodynamic integration]]