VASP AIMD Calculations

Question on input files/tags, interpreting output, etc.

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zongtan_fang1
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VASP AIMD Calculations

#1 Post by zongtan_fang1 » Thu Sep 02, 2021 9:14 pm

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

ferenc_karsai
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Re: VASP AIMD Calculations

#2 Post by ferenc_karsai » Fri Sep 03, 2021 12:11 pm

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

zongtan_fang1
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Re: VASP AIMD Calculations

#3 Post by zongtan_fang1 » Fri Sep 03, 2021 8:07 pm

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

Zongtang

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