[CP2K-user] Dipole correction vacuum abort

Matt W mattwa... at gmail.com
Mon May 17 15:47:39 UTC 2021

Only comment is to always start from a converged calculation without the 
correction applied.

On Monday, May 17, 2021 at 2:36:20 PM UTC+1 cp... at gmail.com wrote:

> Hello,
> I have been attempting to calculate a few thin films between 1nm and 5nm 
> in thickness but I often get moments during the optimization cycles where 
> the dipole correction that I enforce aborts the calculation.
> I find this incredibly odd given that the amount of vacuum to offset this 
> error I have recently applied is 50 A.
> My current compilation where I have discovered this issue is cp2k 6.1, and 
> I have encountered this across a few materials.
> Any ideas on how to solve these issues? I can provide more details upon 
> request.
> Christopher
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