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

[Jayraj Anadani]

Thank you sir

On Mon, 7 Nov, 2022, 7:04 pm Kazume NISHIDATE, <nisidate at iwate-u.ac.jp>
wrote:

> Dear Jayraj Anadani
>
> > AIMD procedure, i am only taking 54 atomic supercell according to
> >  CPMD procedure. And also , for taking 'one MD step' of 10000 atoms
>
> Than, take the time averaged RDF of the cp.x calculation, 1000 to
> 2000 MD steps may be enough. You can get a smooth RDF graph thanks
> to the 'Ergodic theory'.
>
>
>
> 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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