[CP2K-user] Dipole correction vacuum abort

cp...@gmail.com cpash... at gmail.com
Mon May 17 13:36:20 UTC 2021


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 

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