[CP2K-user] [CP2K:16658] different optimized structures between CP2K and VASP

[Jiapeng Liu]

Dear CP2K users,

I am sorry to bother you. I am trying to optimize a slab model of inorganic 
electrolyte Li6PS5Cl and I found that CP2K is quite fast in optimizing the 
geometry. However, when I compared the optimized structure with that 
obtained from VASP, I found that they are significantly different. It looks 
that the optimized structure by CP2K has low symmetry while the one by VASP 
is higher. I am confused about the results and not sure if the CP2K input 
file is suitable. Can anyone help me have a check on this? Thanks for your 
help.


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