Requests for technical support from the VASP group should be posted in the VASP-forum.

Difference between revisions of "SCALEE"

From Vaspwiki
Jump to navigationJump to search
Line 10: Line 10:
 
Usually the thermodynamic integration is carried out from the ideal gas to the liquid state.
 
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.
+
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
  
 +
<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}}

Revision as of 05:30, 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 .

This parameter is only used if SCALEE1.

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 SCALEE1, 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

Related Tags and Sections

VCAIMAGES, IMAGES, NCORE IN IMAGE1