Hi, everyone

I'm a beginner to do Ab initio molecular dynamics simulation (AIMD) for NVT ensemble. The software is VASP and my aim is to measure ionic conductivity, activation energy barrier…. ..

According to my understanding, steps in AIMD simulation method could be summarized briefly as follow.

1) At the start of the MD simulations, the it should be assigned an initial temperature according to a Boltzmann distribution.

2) The sample will have heated up to the desired temperature (for e.g. 600K to 1500K).

3) Then it should be equilibrated at the equilibrium temperature for fixed time (e.g. for 5 ps)

4) The MD simulation for diffusion should be then performed for fixed time (e.g. for 40 ps).

But something which is not clear for me is:

- Which INCAR tag is used to fix the equilibrating time at the equilibrium temperature (step 3)

- Which INCAR tag is used to fix the diffusion time (step 4)

Thank you in advance for your cooperation

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