[CP2K-user] [CP2K:15405] Re: Dipole correction vacuum abort

Lenard Carroll lenardc... at gmail.com
Mon May 17 16:15:32 UTC 2021

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.

On Mon, May 17, 2021 at 5:47 PM Matt W <mattwa... at gmail.com> wrote:

> 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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