energy reference

Matt W mattwa... at
Thu Jan 4 15:29:35 UTC 2018


I'm not totally clear what you are asking here. If it is electrostatics for 
a fully periodic calculation, then yes the G=0 term is set to zero.


On Friday, December 29, 2017 at 9:20:18 PM UTC, Xiaoming Wang wrote:
> Hi all,
> Can anyone tell me the reference of the energies calculated by CP2K? Is it 
> the averaged Hartree potential of the crystal?
> Best,
> Xiaoming
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