[CP2K-user] [CP2K:21325] Re: Optimization of Pt111 structure with dipole correction is difficult to converge

[Marcella Iannuzzi]

Dear Xiangyan Hou

Try to reduce the mixing parameter ALPHA
Regards
Marcella

On Friday, April 4, 2025 at 5:05:07 PM UTC+2 tianko... at gmail.com wrote:

>
> Dear CP2K Community,
>
> I hope this message finds you well.
>
> I am currently attempting to calculate the work function of the Pt 111 
> surface but am encountering difficulties with convergence when applying 
> dipole correction. Conversely, removing the dipole correction results in 
> rapid convergence. Could you please offer any advice on how to achieve 
> convergence with dipole correction enabled? The cp2k input and output files 
> are in the attachment
>
> Thank you for your help!
>
> Best regards, 
>
> Xiangyan Hou
>
> tiankongbuyi
> tianko... at gmail.com
>

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