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

[KRISHNENDU MUKHERJEE]

Dear Jayraj Anadani, 

As far as I remember yours AIMD calculation was for 54 Zr_Cu atoms which was in the form of a cluster inside vacuum in a box. But I guess the LAMMPS simulation is for a Supercell, that is, there is no vacuum. So, in case of AIMD the atoms see a surface while for the LAMMPS calculation there is no surface. So, I guess there is a difference between your AIMD and LAMMPS simulations. 

Regards, 
Krishnendu 

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On Mon, 7 Nov, 2022, Jayraj Anadani wrote: 


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 



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