[QE-users] Best way to choose dt and nstep in AIMD/CPMD simulation using cp.x code in quantum espresso

[Jayraj Anadani]

It is a cluster inside a 20 A box to remove periodicity. But that cluster
is a part of large MD simulated position coordinates file of 10000 atoms.

Thank you
Regards
Jayraj Anadani

On Sun, 2 Oct, 2022, 10:15 am KRISHNENDU MUKHERJEE, <krishnendu at nmlindia.org>
wrote:

>
> Dear Dr. Jayraj Anadani,
>
>  Is your input atomic structure is a cluster inside vacuum in a box or it
> is a supercell?
>
> Thank you,
> Regards,
> Krishnendu
>
>
> -------------------------------------------------------------------------------------------------
> You wrote:
> In my case, I have a system of 54 zrcu atoms. i want to melt it at higher
> temperatures above 2000K and then i will do quenching to get amorphorse
> metallic alloys state.
> But shorter time step in cg method give more time consuming. So i choose dt
> = between 30 to 60 and in order to get equilibrium at high temperatures i
> took nstep = above 500.
> For equilibrium i have to run continue till 3 to 5 ps to get randomisation
> so it took large time to complete.
> Any suggestions ?
>
> Thank you
> Jayraj Anadani
>
>
>
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