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

[Jayraj Anadani]

Hello sir,
Actually, i am evaluating the RDF in LAMMPS  for 10000 atoms in a box. and
for cp.x code in QE which is AIMD procedure, i am only taking 54 atomic
supercell according to CPMD procedure. And also , for taking 'one MD step'
of 10000 atoms will take too much time to complete the simulation in cg or
damp mode of electron dynamics using cp.x code.

Thanks and regards
Jayraj Anadani

On Mon, 7 Nov, 2022, 6:19 pm Kazume NISHIDATE, <nisidate at iwate-u.ac.jp>
wrote:

> 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/
>
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