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 -------------------------------------------------------------------------------------------------------------------------------------- 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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