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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