Dipole correction vacuum abort

[cpash...@gmail.com]

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

[Matt W]

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

[Lenard Carroll]

Matt is correct, I have done a few dipole correction calculations and it only seems to work once you use a converged non-dipole correction structure.

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[cpash...@gmail.com]

Okay, thank you! I'll give it a try and post updates if it does not. Have you had any issues with particular materials - say metals vs semiconductors?

[Lenard Carroll]

I've just done these type of computations with metals and I didn't have any issues.

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