Vacuum level for charged systems

Matt W MattWa... at
Thu Feb 2 20:37:44 UTC 2017

Yes. It is a 'feature' that both the cell and Poisson sections need to be 
set. As you say, for a neutral system it is not too important.


On Thursday, February 2, 2017 at 6:07:02 PM UTC, Nuri Yazdani wrote:
> Hi Matt,
> Thanks for the quick reply!
> I had done this first thing when the calculation had finished, but the 
> problem was that the vacuum level I extracted depended on the direction of 
> r!!! This confused me alot, and I thought there was some weird passivation 
> going on... But thanks to your reply, I realized the error of my ways:
> I had set PERIODIC NONE in the cell section, and assumed the POISSON would 
> then also be set to PERIODIC NONE, but indeed, one must set the periodicity 
> in both the CELL and POISSON section...  
> Cheers,
> NUri
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list