[CP2K-user] [CP2K:16662] different optimized structures between CP2K and VASP

[Lucas Lodeiro]

Hi,

The geometry optimizer between both programs are differents and could lead
on diferents local stationary points due to differing algorithms to upload
the geometry. Do you try to switting the CP2K optimizer geometry to VASP
and vice versa, then you could compare energies for both geometries at the
same program and check if both geometries are stationary points on both
programs. Do you check your geometries are real local minimums, checking
the hessian? I guess your symmetric geometry is a transition (pivot) state,
VASP geometry, between two non symmetric geometries, and your non symmetric
CP2K geometry is one of them.

Regards - Lucas Lodeiro

El jue, 3 mar 2022 a las 4:30, Jiapeng Liu (<suntan1991 at gmail.com>)
escribió:

> 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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