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For Li-Ion battery calculation, is it necessary to put Li in each adsorption sites in 3*3*1 supper cell and calculating adsorption energy? Once i get minimum adsorption energy for a particular site, i have to choose CONTCAR for putting next Li-ion in that structure? After complete optimization structure is getting distorted? am 1 doing the correct way ?

Hi,

We're sorry that we didn’t reply to your question. Your post was moved to "From users for users" as we aim to answer questions on using the software, whereas other users may reply here. I would suggest asking in a forum where people modeling batteries frequently discuss.

Best wishes,

VASP