SCALEE

SCALEE = [real]
Default: SCALEE = 1 

Description: This tag specifies the scaling of the energies and forces.

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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

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