[CP2K-user] [CP2K:15413] Re: Dipole correction vacuum abort

[Lenard Carroll]

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

On Tue, May 18, 2021 at 9:00 AM cp... at gmail.com <cpash... at gmail.com>
wrote:

> 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?
>
> On Monday, May 17, 2021 at 6:16:11 PM UTC+2 ASSIDUO Network wrote:
>
>> 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 <mat... 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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