[CP2K-user] [CP2K:16771] CP2K to study ORR mechanism for MOFs

[Anton Lytvynenko]

Dear Dmitrii,

CP2k has implementation of k-points, but it could be incompatible with some
methods and features.

But why do you need it? MOFs cells are typically large and have low
symmetry.

Yours,
Anton

пт, 25 бер. 2022 р. о 10:38 DMITRII Drugov <dresearcher1991 at gmail.com> пише:

> Dear CP2K users,
>
> Could you please share your thoughts on correct CP2K settings to study
> oxygen reaction reaction on MOFs surface (186 atoms, C, H, O, N, Zn)? I
> used to conduct similar job on Quantum Espresso for to study HER on
> graphite slab (86 atoms) and it took ages to finish single energy
> calculation with soft potentials (ecutrho =   0.4000000000d+03
>   ecutwfc =   0.5000000000d+02). According to my experience at gamma
> point CP2K is much faster but I never added k-point mesh to CP2K.
> Could you please let me know what my CP2K should be? Does CP2K allow to
> set up k-points for energy calculation? My system is a slab with vacuum of
> 2*x or y in z dimension.
>
> Best regards,
> Dmitrii
>
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