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How to calculate diffusion co-efficient for a Li- graphite system Using VASP?

Posted: Tue Mar 23, 2021 6:42 am

by nimali_rathnayake

Hi all,

I want to calculate diffusion co-efficient for Li-graphite system. Anyone could explain me how to do that in VASP?

Nimali

Re: How to calculate diffusion co-efficient for a Li- graphite system Using VASP?

Posted: Tue Apr 06, 2021 2:39 pm

by ferenc_karsai

Please study this tutorial:

https://www.vasp.at/wiki/index.php/Liquid_Si_-_Freezing