Hey, I have one question in the calculation using VASP. Hope anyone could help me.
In Lithium ion batteries, I want to calculate the surface properties of the cathode material. Like for LixCoO2(x=0.67), the INCAR is the same with LiCoO2(x=1)? Or do I need to add any new settings? Like NELECT? If NELECT is needed, what could I do about the NELECT setting?
In the LiCoO2, atomic ratio is 30: 30 : 60 for Li, Co,O, respectively. While in Li0.67CoO2, it is 20:30:60(10 Li atoms were deleted).
Thanks !
surface properties of cathode in LIBs
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Re: surface properties of cathode in LIBs
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