hybrid functionals with periodic boundary conditions

Christopher O'Brien cjobr... at gmail.com
Sat Mar 21 01:42:42 UTC 2015


When attempting to run CP2K with a hybrid functional (e.g. B3LYP) on a 
periodic system, I encountered an error:
>
>  *** 11:27:46 WARNING in hfx_types:hfx_create_neighbor_cells :: Periodic   
> ***
>
>  *** Hartree Fock calculation requested without use of a truncated or      
> ***
>
>  *** shortrange potential. This may lead to unphysical total energies. Use 
> ***
>
>  *** a truncated  potential to avoid possible problems.
>

Where can I obtain these truncated potentials?  
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