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

[Kazume NISHIDATE]

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
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