[QE-users] CPMD simualtion of metallic alloys upto 4 ps but RDF g(r) is not getting smooth

[Kazume NISHIDATE]

Dear Jayraj Anadani

> in both cases my g(r) RDF does not look smooth compared to the g(r)
> of LAMMPS MD simulation.

Did you use the same super-cell for these calculations?

Look at the atomic positions of the LAMMPS you evaluated the RDF and
convert these into the QE input format. And calculate the system using
cp.x for 'one MD time step' and evaluate the RDF. The RDF graph must
be the same as that of the LAMMPS. If not, there must be some wrong
points in the RDF calculation codes.

Note that:
if you are using the same supercell and there is no wrong point in the
RDF calculation codes, you can consider the time average of the
quantity. The 'Ergodic theory' helps you to get the reliable smooth data.



西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishidate at gmail.com, nisidate at iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/