SCALEE: Difference between revisions
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<math>H_{\lambda} = (1-\lambda) H_{\mathrm{harmonic}} + \lambda H_{\mathrm{ab initio}}. </math> | <math>H_{\lambda} = (1-\lambda) H_{\mathrm{harmonic}} + \lambda H_{\mathrm{ab initio}}. </math> | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
{{TAG|VCAIMAGES}}, {{TAG|IMAGES}}, {{TAG|NCORE IN IMAGE1}} | {{TAG|VCAIMAGES}}, {{TAG|IMAGES}}, {{TAG|NCORE IN IMAGE1}}, {{TAG|PHON_NSTRUCT}} | ||
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[[Category:INCAR]][[Category:Molecular Dynamics]][[Category:Thermodynamic integration]] | [[Category:INCAR]][[Category:Molecular Dynamics]][[Category:Thermodynamic integration]] | ||
Revision as of 05:41, 30 March 2020
SCALEE = [real]
Default: SCALEE = 1
Description: This tag specifies the scaling of the energies and forces.
For thermodynamic integration this parameter controls the coupling parameter [math]\displaystyle{ \lambda }[/math].
This parameter is only used if SCALEE[math]\displaystyle{ \ne }[/math]1.
Usually the thermodynamic integration is carried out from the ideal gas to the liquid state.
If the file DYNMATFULL exists in the calculation directory and SCALEE[math]\displaystyle{ \ne }[/math]1, the second order Hessian matrix is added to the force and thermodynamic integration from a harmonic model to a fully interacting system is carried out. Here the Hamiltonian for a certain integration point along the thermodynamic integration pathway is given as
[math]\displaystyle{ H_{\lambda} = (1-\lambda) H_{\mathrm{harmonic}} + \lambda H_{\mathrm{ab initio}}. }[/math]
Related Tags and Sections
VCAIMAGES, IMAGES, NCORE IN IMAGE1, PHON_NSTRUCT