[CP2K-user] [CP2K:19749] PBC Calculation

[K.AK]

Dear cp2k experts,

I try to optimize the MOF structure by periodic boundary conditions DFT .

The unit cell of MOF include appoximately 2000 atoms, so SCF did not run 
convergence and the simulation cost was so big.

How can I reduce the computational cost of cells with periodic structures 
such as  carbon nanotube and MOF? Is there a way to calculate molecules 
with periodic structures without applying periodic boundaries?

Many thanks,
K.AK

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