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

DMITRII Drugov dresearcher1991 at gmail.com
Fri Mar 25 09:38:13 UTC 2022

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,

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