CP2K treating identical geometries differently

Richard Edwards edwa... at gmail.com
Fri Jun 9 01:33:23 UTC 2017

> Thank you. I am aware that Quickstep will have large problems if the 
>> system exceeds the given cell, this is associated with an error message 
>> saying something to the affect of "WARNING electron density is none zero at 
>> the boundary" but I did not know that it could have an effect if the cell 
>> was too large. Unless grid and cell or different in this context in which 
>> case I don't know which command can be used to address this issue.
What information would be best for you (or others) to help me fully address 

Thanks again, Richard 
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