[CP2K-user] [CP2K:16587] Re: BSSE-free interaction energy strange value

Marcella Iannuzzi marci.akira at gmail.com
Mon Feb 14 11:46:41 UTC 2022

Dear Jonathan

Have you checked the charge distribution? And the electrostatic potential. 
I would guess that the additional electron is delocalised in the Pd slab.


On Monday, February 14, 2022 at 10:19:32 AM UTC+1 jonathan.... at gmail.com 

> At the attention of the CP2K community,
> I am doing BSSE calculations and I have obtained a strange value for the 
> interaction. There is a Pd surface and at a very distance an OH^- ion. I 
> suppose that the interaction energy should be near zero, but I obtain a 
> very large value. 
> I have controlled my input: to avoid the interactions with the images, I 
> have used xy PBC. In the attachment, you can find input, the XYZ file, and 
> the output? Have I done a mistake?
> I am grateful to be part of this community. 
> Best regards,
> Jonathan

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