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

Category:Ensemble properties

From Vaspwiki
Jump to navigation Jump to search

In a molecular-dynamics calculation, VASP simulates a specific ensemble. In principle, any property of the system can be monitored, and then one can take the ensemble average of this property. For some observables, VASP provides convenient tags, articles, and files that help evaluate these so-called ensemble properties.


For any property of the system, we can define the observable macroscopic property by taking the ensemble average:

Here, corresponds to the simulation time, and are the canonical momenta and positions, and an average of is taken over time .

How to


Pages in category "Ensemble properties"

The following 3 pages are in this category, out of 3 total.