The ABINIT Users Mailing List ( CLOSED )

[Silvio a Beccara <abeccara@science.unitn.it>]

I would be interested, too: to be more precise, is there a way of interfacing 
Abinit with, for instance, a Monte Carlo code, in order to calculate with 
Abinit the energy ab initio and let the code do the rest?

More in depth: is there a way of doing "coarser" calculation with Abinit in 
order to save time? Not only using lower cutoffs, but also perhaps applying 
perturbation theory in some way if the configurations differ only slightly 
from one another.

BTW: are there developments on the Car-Parrinello branch of the code?

Thanks, regards

Silvio a Beccara


| I received a question about the possibility
| of a "mixed ab-initio and empirical molecular dynamics" with abinit.
| Does anyone know if it is possible to do with abinit something
| similar, or if it is possible to interface abinit with a classical
| molecular dynamic
| code, in such a way to treat only some degrees of freedom from an ab
| initio
| point of view, and the rest classically?
| thank you
| Valerio Olevano