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

[cp...@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?

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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