SCALEE: Difference between revisions

Revision as of 05:42, 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 $\lambda$ .

This parameter is only used if SCALEE $\ne$ 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 (from a previous calculation using PHON_NSTRUCT<0) and SCALEE $\ne$ 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

$H_{\lambda} = (1-\lambda) H_{\mathrm{harmonic}} + \lambda H_{\mathrm{ab initio}}.$

Related Tags and Sections

VCAIMAGES, IMAGES, NCORE IN IMAGE1, PHON_NSTRUCT

@@ Line 10: / Line 10: @@
 Usually the thermodynamic integration is carried out from the ideal gas to the liquid state.
-If the file {{TAG|DYNMATFULL}} exists in the calculation directory and {{TAG|SCALEE}}<math>\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
+If the file {{TAG|DYNMATFULL}} exists  in the calculation directory (from a previous calculation using {{TAG|PHON_NSTRUCT}}<0) and {{TAG|SCALEE}}<math>\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>H_{\lambda} = (1-\lambda) H_{\mathrm{harmonic}} + \lambda H_{\mathrm{ab initio}}. </math>