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

[KRISHNENDU MUKHERJEE]

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 
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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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