The ABINIT Users Mailing List ( CLOSED )

[Chol-Jun Yu <yucj@ghi.rwth-aachen.de>]

Dear ABINIT users,

I would like to ask whether we can get the reasonable results of metal
alloy liquid (at high temperature, e.g. 1500 K) by using ABINIT or not.

I want to compare the radial distribution function g(r) and structure
factor S(q) between classical MD (EAM-MD) and ab initio MD. To do so, we
have to perform NPT ensemble MD simulation by means of, e.g.
Nose-Parrinello-Rahman algorithm. In such simulation, can we get the
positions and velocities of atoms at every time step?

If so, could you teach me the necessary and reasonable input parameters,
and/or related references?

Thank you so much in advance.
With best regards,
Chol-Jun
--
Chol-Jun Yu
Computational Materials Engineering (CME)
Institute of Minerals Engineering (GHI)
Center for Computational Engineering Science (CCES)
RWTH Aachen University (RWTH)
Jülich-Aachen Research Alliance (JARA)
D-52064 Aachen, Mauerstrasse 5,
Tel: +49-241-8094989
Fax: +49-241-80695097