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Hi,

For AIMD calculations with NVT ensemble to study diffusion at a specific temperature; usually people run a couple of ps to get an equilibrated structure before running MD calculations. My question is for this two steps, how does VASP control the equilibrium stage in the input file? how different from the next step of MD ? how many ps needed to be equilibrated ?

Thanks a lot.

Zongtang

Please do the tutorials on molecular dynamics:
wiki/index.php/Molecular_dynamics_-_Tutorial

Also here you have many explanations how to's and explanations for the method:
wiki/index.php/Category:Molecular_Dynamics

Thanks a lot. Didn't notice there were detailed examples there.

Zongtang